Compound 2118

Identifiers

Canonical SMILES:

COc1cccc(c1)-c1cn(C)c(=O)c2cc(sc12)C(=N)NC1CCS(=O)(=O)CC1

IUPAC name:

N-(1,1-dioxo-1lambda6-thian-4-yl)-7-(3-methoxyphenyl)-5-methyl-4-oxo-4H,5H-thieno[3,2-c]pyridine-2-carboximidamide

InChi:

InChI=1S/C21H23N3O4S2/c1-24-12-17(13-4-3-5-15(10-13)28-2)19-16(21(24)25)11-18(29-19)20(22)23-14-6-8-30(26,27)9-7-14/h3-5,10-12,14H,6-9H2,1-2H3,(H2,22,23)

InChiKey:
```
TWAMSFSFBGEKAM-UHFFFAOYSA-N
```

External links

127026595

CHEMBL3769855

External search

Bibliography (1)

Publication	Name
Theodoulou Natalie H., Bamborough Paul, Bannister Andrew J., Becher Isabelle, Bit Rino A., Che Ka Hing, Chung Chun-wa, Dittmann Antje, Drewes Gerard, Drewry David H., Gordon Laurie, Grandi Paola, Leveridge Melanie, Lindon Matthew, Michon Anne-Marie, Molnar Judit, Robson Samuel C., Tomkinson Nicholas C. O., Kouzarides Tony, Prinjha Rab K., Humphreys Philip G.. . Discovery of I-BRD9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition Journal of Medicinal Chemistry.	compound 41

Publication

Name

Theodoulou Natalie H., Bamborough Paul, Bannister Andrew J., Becher Isabelle, Bit Rino A., Che Ka Hing, Chung Chun-wa, Dittmann Antje, Drewes Gerard, Drewry David H., Gordon Laurie, Grandi Paola, Leveridge Melanie, Lindon Matthew, Michon Anne-Marie, Molnar Judit, Robson Samuel C., Tomkinson Nicholas C. O., Kouzarides Tony, Prinjha Rab K., Humphreys Philip G.. . Discovery of I-BRD9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition Journal of Medicinal Chemistry.

compound 41

Pharmacological data

Biochemical tests	Cellular tests	PK tests	Cytotoxicity tests
2	0	0	0

Targets

PPI family	Best activity	Diseases	MMoA
Bromodomain / Histone	7.90	cancer	Inhibition

Physicochemical filters

Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
MW	≤ 500 g/mol	-	-
AlogP	≤ 5	-	≤ 3
HBA	≤ 10	-	-
HBD	≤ 5	-	-
(HBA + HBD)	-	≤ 12	-
TPSA	-	≤ 140 Å²	≥ 75 Å²
RB	-	≤ 10	-

	Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
Compliance
MW	445.11 g/mol
HBA	7
HBD	2
HBA + HBD	9
AlogP	0.91
TPSA	101.30
RB	4

Radar chart

Short name	Threshold
MW	≤ 500 g/mol
AlogP	≤ 5
HBD	≤ 5
HBA	≤ 10
TPSA	≤ 140 Å²
RB	≤ 10
ArRing	≤ 4
Fsp3	≥ 0.4
R/S	≥ 1

PCA : iPPI-DB chemical space

PCA : Correlation circle

Efficiencies: iPPI-DB biplot LE versus LLE

Summary

Bibliographic ressources	Biochemical tests	Cellular tests	PK tests	Cytotoxicity tests
1	2	0	0	0

Pharmacological data

Bibliography	Name	Target	Competition	Assay type	Assay name	Cell line	Activity type	Activity
10.1021/acs.jmedchem.5b00256	compound 41	BRD9 Q9H8M2	H4 P62805	Biochemical assay	Time-Resolved FRET BRD9		pIC50 (half maximal inhibitory concentration, -log10)	7.90
10.1021/acs.jmedchem.5b00256	compound 41	BRD9 Q9H8M2	H4 P62805	Biochemical assay	Time-Resolved FRET BRD4(2)		pIC50 (half maximal inhibitory concentration, -log10)	6.10

Ta	Name	Drugbank ID
0.4202	Ilorasertib	DB11694
0.4017	PF-00356231	DB03367
0.3846	PRX-03140	DB05596
0.3778	(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one	DB07430
0.3773	3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE	DB07025
0.3696	Sitravatinib	DB15036
0.3695	2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide	DB06969
0.3670	Sufugolix	DB06494
0.3665	Relugolix	DB11853
0.3664	PF-04691502	DB11974
0.3653	3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE	DB08788
0.3608	MAX-40279	DB15191
0.3566	1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine	DB06848
0.3544	Neltenexine	DB13239
0.3538	Thieno[2,3-B]Pyridine-2-Carboxamidine	DB03876