Compound 1589
Identifiers
- Canonical SMILES:
Oc1c(O)c(cc(C(=O)c2ccc(Oc3ccccc3)cc2)c1O)C(=O)c1nc2ccccc2s1
- IUPAC name:
(6Z)-4-[(Z)-3H-1,3-benzothiazol-2-ylidene(hydroxy)methyl]-6-[hydroxy-(4-phenoxyphenyl)methylidene]cyclohex-4-ene-1,2,3-trione
- InChi:
InChI=1S/C27H17NO6S/c29-22(15-10-12-17(13-11-15)34-16-6-2-1-3-7-16)18-14-19(24(31)26(33)23(18)30)25(32)27-28-20-8-4-5-9-21(20)35-27/h1-14,30-31,33H
- InChiKey:
CYBLECRKSFPWGB-UHFFFAOYSA-N
External links
 135741996 |
 CHEMBL258819 |
 23326305 |
External search
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Bibliography (1)
| Publication | Name |
|---|---|
| Tang G, Nikolovska-Coleska Z, Qiu S, Yang CY, Guo J, Wang S. . Acylpyrogallols as inhibitors of antiapoptotic Bcl-2 proteins. Journal of medicinal chemistry. | 9 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 2 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 6.77 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 483.08 g/mol | |||
| HBA | 7 | |||
| HBD | 3 | |||
| HBA + HBD | 10 | |||
| AlogP | 7.30 | |||
| TPSA | 116.95 | |||
| RB | 6 |
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 | 2 | 0 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| 18237106 | 9 | BCL2 P10415 |
|
Biochemical assay | ELISA | pIC50 (half maximal inhibitory concentration, -log10) | 6.77 | |
| 18237106 | 9 | MCL1 Q07820 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 6.51 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.4737 | 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine | DB08624 | |
| 0.4480 | Lidorestat | DB07063 | |
| 0.4391 | IDD552 | DB02834 | |
| 0.4381 | RWJ-51084 | DB03251 | |
| 0.4201 | 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL | DB07287 | |
| 0.4196 | (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile | DB08022 | |
| 0.4134 | Pittsburgh Compound B | DB15161 | |
| 0.4083 | 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid | DB08449 | |
| 0.4061 | RWJ-56423 | DB02812 | |
| 0.4036 | Papaverine | DB01113 | |
| 0.4031 | 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM | DB08615 | |
| 0.3906 | Flutemetamol (18F) | DB09151 | |
| 0.3906 | Flutemetamol | DB15058 | |
| 0.3892 | Moxaverine | DB12251 | |
| 0.3827 | Bisacodyl | DB09020 |