Compound 1856
Identifiers
- Canonical SMILES:
Cc1[nH]c(c2CCCC(=O)c12)-c1cc(N)ccc1Oc1ccccc1
- IUPAC name:
1-(5-amino-2-phenoxyphenyl)-3-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-one
- InChi:
InChI=1S/C21H20N2O2/c1-13-20-16(8-5-9-18(20)24)21(23-13)17-12-14(22)10-11-19(17)25-15-6-3-2-4-7-15/h2-4,6-7,10-12,23H,5,8-9,22H2,1H3
- InChiKey:
WEJMCQNBCYFALA-UHFFFAOYSA-N
External links
![]() 71812048 |
![]() CHEMBL4069994 |
87P |
External search
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Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 2 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
Bromodomain / Histone | 6.68 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 332.15 g/mol | |||
HBA | 4 | |||
HBD | 3 | |||
HBA + HBD | 7 | |||
AlogP | 3.80 | |||
TPSA | 68.11 | |||
RB | 3 |
Radar chart
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 | 1 | 2 | 0 | 0 |
Pharmacological data
Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
---|---|---|---|---|---|---|---|---|
10.1016/j.bmcl.2017.02.057 | 14 | BRD4 O60885 |
H4 P62805 |
Biochemical assay | Time-Resolved FRET | pKi (inhibition constant, -log10) | 6.68 | |
10.1016/j.bmcl.2017.02.057 | 14 | BRD4 O60885 |
H4 P62805 |
Cellular assay | MX-1 proliferation assay | MX-1 | pEC50 (half maximal effective concentration, -log10) | 6.64 |
10.1016/j.bmcl.2017.02.057 | 14 | BRD4 O60885 |
H4 P62805 |
Cellular assay | Luciferase reporter | H1299 | pEC50 (half maximal effective concentration, -log10) | 6.52 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5135 | N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE | DB08031 | |
0.4599 | 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE | DB07364 | |
0.4315 | Molindone | DB01618 | |
0.4312 | 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID | DB07570 | |
0.4213 | AKI-001 | DB07266 | |
0.4206 | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE | DB08358 | |
0.4181 | Atorvastatin | DB01076 | |
0.4179 | 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE | DB07006 | |
0.4160 | Pyrroloquinoline Quinone | DB03205 | |
0.4140 | Cilansetron | DB04885 | |
0.4129 | CRA_17312 | DB02084 | |
0.4106 | Ondansetron | DB00904 | |
0.4094 | 2,3-diphenyl-1H-indole-7-carboxylic acid | DB08709 | |
0.4093 | N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE | DB07991 | |
0.4089 | Rucaparib | DB12332 |