Compound 2121

Identifiers

Canonical SMILES:

Cn1cc(-c2cccc(c2)C(F)(F)F)c2sc(cc2c1=O)C(N)=NC1CCS(=O)(=O)CC1

IUPAC name:

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

InChi:

InChI=1S/C21H20F3N3O3S2/c1-27-11-16(12-3-2-4-13(9-12)21(22,23)24)18-15(20(27)28)10-17(31-18)19(25)26-14-5-7-32(29,30)8-6-14/h2-4,9-11,14H,5-8H2,1H3,(H2,25,26)

InChiKey:
```
UCISVEKCUIGBJX-UHFFFAOYSA-N
```

External links

91668540

CHEMBL3770949

5V2

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 44

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 44

Pharmacological data

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

Targets

PPI family	Best activity	Diseases	MMoA
Bromodomain / Histone	7.80	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	483.09 g/mol
HBA	6
HBD	2
HBA + HBD	8
AlogP	1.89
TPSA	92.83
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 44	BRD9 Q9H8M2	H4 P62805	Biochemical assay	Time-Resolved FRET BRD9		pIC50 (half maximal inhibitory concentration, -log10)	7.80
10.1021/acs.jmedchem.5b00256	compound 44	BRD9 Q9H8M2	H4 P62805	Biochemical assay	Time-Resolved FRET BRD4(2)		pIC50 (half maximal inhibitory concentration, -log10)	5.60

Ta	Name	Drugbank ID
0.3815	Ilorasertib	DB11694
0.3620	(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
0.3617	3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one	DB07528
0.3557	PF-00356231	DB03367
0.3542	Sufugolix	DB06494
0.3525	Perampanel	DB08883
0.3463	3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE	DB07025
0.3451	AZD-3839	DB12368
0.3413	3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one	DB07514
0.3409	Thieno[2,3-B]Pyridine-2-Carboxamidine	DB03876
0.3397	Relugolix	DB11853
0.3346	Ripretinib	DB14840
0.3333	Ozenoxacin	DB12924
0.3310	3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE	DB08788
0.3298	Mercaptocarboxylate Inhibitor	DB02706