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Compound Detail

CHEMBL1210876

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COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1210876
Phase Preclinical
Structure Type MOL
InChI Key NDMUOKHIDINRHN-UHFFFAOYSA-N
12
Targets
18
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)
5.84
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14Cl2O3
MW 397.26
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.06

Activity Summary

IC50 17 meas. best 6.85
EC50 1 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 EC50 6.93 6.93 118.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.85 6.53 140.0 3
SK-OV-3
CHEMBL614925
 IC50 6.85 6.85 140.0 1
RKO
CHEMBL614879
 IC50 6.8 6.8 160.0 1
SF-268
CHEMBL613977
 IC50 6.77 6.77 170.0 1
NCI-H460
CHEMBL396
 IC50 6.68 6.68 210.0 1
K562
CHEMBL385
 IC50 6.6 6.6 250.0 1
L1210
CHEMBL386
 IC50 6.52 6.405 300.0 2
Androgen receptor
CHEMBL1871
 IC50 6.47 5.73 340.0 3
Tubulin
CHEMBL2111354
 IC50 6.44 6.44 360.0 1
P388
CHEMBL389
 IC50 6.41 6.3 390.0 2
Unchecked
CHEMBL612545
 IC50 5.86 5.86 1380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown EC50 = 118.0 nM 6.93 Cell cycle arrest in human KB/HeLa cells assessed as accumulation at G2/M phase ... 20537765
NON-PROTEIN TARGET IC50 = 140.0 nM 6.85 Antiproliferative activity against human KB/HeLa cells after 48 hrs by XTT assay 20537765
SK-OV-3 IC50 = 140.0 nM 6.85 Antiproliferative activity against human SKOV3 cells after 48 hrs by XTT assay 20537765
RKO IC50 = 160.0 nM 6.8 Antiproliferative activity against human RKO cells after 48 hrs by XTT assay 20537765
SF-268 IC50 = 170.0 nM 6.77 Antiproliferative activity against human SF268 cells after 48 hrs by XTT assay 20537765
NCI-H460 IC50 = 210.0 nM 6.68 Antiproliferative activity against human NCI-H460 cells after 48 hrs by XTT assa... 20537765
K562 IC50 = 250.0 nM 6.6 Antiproliferative activity against human K562 cells after 48 hrs 20537765
NON-PROTEIN TARGET IC50 = 290.0 nM 6.54 Antiproliferative activity against multi drug-resistant rat LT12 cells after 48 ... 20537765
L1210 IC50 = 300.0 nM 6.52 Antiproliferative activity against vincristine-resistant mouse L1210 cells after... 20537765
Androgen receptor IC50 = 340.0 nM 6.47 Inhibition of full length AR transcriptional activity in human LNCAP cells harbo... 30193215
Tubulin IC50 = 360.0 nM 6.44 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetry 20537765
P388 IC50 = 390.0 nM 6.41 Antiproliferative activity against mouse P388 cells after 48 hrs by XTT assay 20537765
L1210 IC50 = 510.0 nM 6.29 Antiproliferative activity against mouse L1210 cells after 48 hrs by XTT assay 20537765
NON-PROTEIN TARGET IC50 = 630.0 nM 6.2 Antiproliferative activity against rat LT12 cells after 48 hrs by XTT assay 20537765
P388 IC50 = 640.0 nM 6.19 Antiproliferative activity against adriamycin-resistant mouse P388 cells after 4... 20537765
Unchecked IC50 = 1380.0 nM 5.86 Displacement of [3H]colchicine from biotin-labeled tubulin after 2 hrs by scinti... 20537765
Androgen receptor IC50 = 1886.0 nM 5.72 Inhibition of R1881-induced full length AR transcriptional activity in human LNC... 30193215
Androgen receptor IC50 = 10000.0 nM 5.0 Inhibition of R1881-induced transcriptional activity of human AR V7 truncated mu... 30193215

Literature References

PubMed DOI Target Context # Activities
30193215 10.1016/j.ejmech.2018.08.059 Androgen receptor 8
20537765 10.1016/j.ejmech.2010.04.032 NON-PROTEIN TARGET 3
20537765 10.1016/j.ejmech.2010.04.032 Tubulin 2
20537765 10.1016/j.ejmech.2010.04.032 RKO 2
20537765 10.1016/j.ejmech.2010.04.032 L1210 2
20537765 10.1016/j.ejmech.2010.04.032 P388 2
20537765 10.1016/j.ejmech.2010.04.032 Unchecked 2
20537765 10.1016/j.ejmech.2010.04.032 K562 1
20537765 10.1016/j.ejmech.2010.04.032 SK-OV-3 1
20537765 10.1016/j.ejmech.2010.04.032 SF-268 1
20537765 10.1016/j.ejmech.2010.04.032 NCI-H460 1
20537765 10.1016/j.ejmech.2010.04.032 Molecular identity unknown 1
30193215 10.1016/j.ejmech.2018.08.059 CWR22R 1
30193215 10.1016/j.ejmech.2018.08.059 LNCaP 1

Data from ChEMBL 36 via Core Engine