Compound 1827
Identifiers
- Canonical SMILES:
Brc1ccc(cc1)-c1nc2sc3CCCc3c2c(=O)[nH]1
- IUPAC name:
10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one
- InChi:
InChI=1S/C15H11BrN2OS/c16-9-6-4-8(5-7-9)13-17-14(19)12-10-2-1-3-11(10)20-15(12)18-13/h4-7H,1-3H2,(H,17,18,19)
- InChiKey:
SGKVRQFNFNNAJG-UHFFFAOYSA-N
External links
![]() 2371015 |
![]() CHEMBL4069975 |
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 | 5.05 | breast cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 345.98 g/mol | |||
HBA | 3 | |||
HBD | 1 | |||
HBA + HBD | 4 | |||
AlogP | 4.48 | |||
TPSA | 41.46 | |||
RB | 1 |
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 |
---|---|---|---|---|---|---|---|---|
10.1021/acs.jmedchem.7b00275 | 5e | BRD4 O60885 |
H4 P62805 |
Biochemical assay | alphascreen BRD4 | pIC50 (half maximal inhibitory concentration, -log10) | 5.05 | |
10.1021/acs.jmedchem.7b00275 | 5e | BRD4 O60885 |
H4 P62805 |
Cellular assay | Anti-proliferative MCF-7 | MCF7 mammary carcinoma cells | pIC50 (half maximal inhibitory concentration, -log10) | 4.67 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.7697 | 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE | DB08777 | |
0.6454 | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | DB06889 | |
0.6023 | (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide | DB07397 | |
0.4069 | DDP-225 | DB05642 | |
0.3987 | Sufugolix | DB06494 | |
0.3770 | 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE | DB08789 | |
0.3628 | Relugolix | DB11853 | |
0.3543 | Raltitrexed | DB00293 | |
0.3500 | CRA_16847 | DB02063 | |
0.3472 | Udenafil | DB06267 | |
0.3462 | 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide | DB06969 | |
0.3438 | Pelitrexol | DB12757 | |
0.3434 | Sagopilone | DB12391 | |
0.3401 | 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide | DB08729 | |
0.3398 | PRX-08066 | DB05607 |