Compound 1852
Identifiers
- Canonical SMILES:
Cc1[nH]c(cc1C(N)=O)-c1c(N)cccc1Oc1ccccc1
- IUPAC name:
5-(2-amino-6-phenoxyphenyl)-2-methyl-1H-pyrrole-3-carboxamide
- InChi:
InChI=1S/C18H17N3O2/c1-11-13(18(20)22)10-15(21-11)17-14(19)8-5-9-16(17)23-12-6-3-2-4-7-12/h2-10,21H,19H2,1H3,(H2,20,22)
- InChiKey:
HMGRPWXRXLIZEW-UHFFFAOYSA-N
External links
![]() 86299220 |
![]() CHEMBL4080820 |
External search
![]() |
![]() |
![]() |
![]() |
![]() |
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 1 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
Bromodomain / Histone | 5.80 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 307.13 g/mol | |||
HBA | 5 | |||
HBD | 5 | |||
HBA + HBD | 10 | |||
AlogP | 2.34 | |||
TPSA | 94.13 | |||
RB | 4 |
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 | 1 | 0 | 0 |
Pharmacological data
Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
---|---|---|---|---|---|---|---|---|
10.1016/j.bmcl.2017.02.057 | 10 | BRD4 O60885 |
H4 P62805 |
Biochemical assay | Time-Resolved FRET | pKi (inhibition constant, -log10) | 5.80 | |
10.1016/j.bmcl.2017.02.057 | 10 | BRD4 O60885 |
H4 P62805 |
Cellular assay | Luciferase reporter | H1299 | pEC50 (half maximal effective concentration, -log10) | 5.68 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.4965 | [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA | DB07247 | |
0.4898 | 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide | DB04010 | |
0.4751 | 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE | DB07728 | |
0.4706 | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE | DB08358 | |
0.4601 | 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE | DB08350 | |
0.4463 | 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE | DB07006 | |
0.4438 | Losmapimod | DB12270 | |
0.4430 | 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE | DB07229 | |
0.4424 | Talnetant | DB06429 | |
0.4422 | 2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide | DB01725 | |
0.4324 | 2,3-diphenyl-1H-indole-7-carboxylic acid | DB08709 | |
0.4316 | CRA_8696 | DB03159 | |
0.4257 | Oxycinchophen | DB13596 | |
0.4246 | CRA_17312 | DB02084 | |
0.4194 | 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide | DB03509 |