Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2297673

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(/C=C/c1ccccc1O)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297673
Phase Preclinical
Structure Type MOL
InChI Key OZKSXJSJFXQLSC-FNORWQNLSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

274.7
MW (Da)
3.65
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11ClO3
MW 274.70
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.08

Activity Summary

IC50 13 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 5.9 5.9 1250.0 1
PC-3
CHEMBL390
 IC50 5.82 5.82 1520.0 1
LNCaP
CHEMBL612518
 IC50 5.45 5.45 3520.0 1
Androgen receptor
CHEMBL1871
 IC50 5.43 5.43 3740.0 1
Unchecked
CHEMBL612545
 IC50 5.39 5.275 4070.0 4
DU-145
CHEMBL613508
 IC50 5.35 5.35 4500.0 1
MCF7
CHEMBL387
 IC50 5.31 5.31 4900.0 1
KB
CHEMBL398
 IC50 5.3 5.3 5000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.29 5.29 5100.0 1
A549
CHEMBL392
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 1250.0 nM 5.9 Inhibition of Rattus norvegicus (rat) lens aldose reductase -
PC-3 IC50 = 1520.0 nM 5.82 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 30189396
LNCaP IC50 = 3520.0 nM 5.45 Antiproliferative activity against human LNCAP cells assessed as reduction in ce... 30189396
Androgen receptor IC50 = 3740.0 nM 5.43 Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-indu... 30189396
Unchecked IC50 = 4070.0 nM 5.39 Antiproliferative activity against human PC3/TxR/CxR cells assessed as reduction... 30189396
DU-145 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human DU145 cells assessed as reduction in ce... 30189396
Unchecked IC50 = 4900.0 nM 5.31 Antiproliferative activity against human KBVIN cells assessed as reduction in ce... 30189396
MCF7 IC50 = 4900.0 nM 5.31 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30189396
KB IC50 = 5000.0 nM 5.3 Antiproliferative activity against human KB cells assessed as reduction in cell ... 30189396
MDA-MB-231 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 30189396
Unchecked IC50 = 5320.0 nM 5.27 Antiproliferative activity against human DU145/TxR/CxR cells assessed as reducti... 30189396
Unchecked IC50 = 7430.0 nM 5.13 Antiproliferative activity against human DU145-TxR cells assessed as reduction i... 30189396
A549 IC50 = 9100.0 nM 5.04 Antiproliferative activity against human A549 cells assessed as reduction in cel... 30189396

Literature References

PubMed DOI Target Context # Activities
30189396 10.1016/j.ejmech.2018.08.069 Unchecked 7
30189396 10.1016/j.ejmech.2018.08.069 Androgen receptor 5
30189396 10.1016/j.ejmech.2018.08.069 A549 4
30189396 10.1016/j.ejmech.2018.08.069 PC-3 3
30189396 10.1016/j.ejmech.2018.08.069 LNCaP 2
- 10.1007/s00044-012-0367-5 Aldo-keto reductase family 1 member B1 1
30189396 10.1016/j.ejmech.2018.08.069 Mus musculus 1
30189396 10.1016/j.ejmech.2018.08.069 KB 1
30189396 10.1016/j.ejmech.2018.08.069 MCF7 1
30189396 10.1016/j.ejmech.2018.08.069 MDA-MB-231 1
30189396 10.1016/j.ejmech.2018.08.069 DU-145 1

Data from ChEMBL 36 via Core Engine