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Compound Detail

CHEMBL1210959

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COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)c(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1210959
Phase Preclinical
Structure Type MOL
InChI Key DASNMAIRNLIRCK-UHFFFAOYSA-N
12
Targets
18
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
5.85
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16Cl2O4
MW 427.28
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.12

Activity Summary

IC50 17 meas. best 7.0
EC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.0 7.0 100.0 1
Molecular identity unknown
CHEMBL612546
 EC50 6.96 6.96 111.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.6967 130.0 3
SF-268
CHEMBL613977
 IC50 6.85 6.85 140.0 1
RKO
CHEMBL614879
 IC50 6.8 6.8 160.0 1
SK-OV-3
CHEMBL614925
 IC50 6.8 6.8 160.0 1
Androgen receptor
CHEMBL1871
 IC50 6.77 5.9067 170.0 3
NCI-H460
CHEMBL396
 IC50 6.77 6.77 170.0 1
L1210
CHEMBL386
 IC50 6.64 6.55 230.0 2
P388
CHEMBL389
 IC50 6.5 6.42 320.0 2
Tubulin
CHEMBL2111354
 IC50 6.44 6.44 360.0 1
Unchecked
CHEMBL612545
 IC50 5.93 5.93 1170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 100.0 nM 7.0 Antiproliferative activity against human K562 cells after 48 hrs 20537765
Molecular identity unknown EC50 = 111.0 nM 6.96 Cell cycle arrest in human KB/HeLa cells assessed as accumulation at G2/M phase ... 20537765
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Antiproliferative activity against human KB/HeLa cells after 48 hrs by XTT assay 20537765
SF-268 IC50 = 140.0 nM 6.85 Antiproliferative activity against human SF268 cells after 48 hrs by XTT assay 20537765
SK-OV-3 IC50 = 160.0 nM 6.8 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
NCI-H460 IC50 = 170.0 nM 6.77 Antiproliferative activity against human NCI-H460 cells after 48 hrs by XTT assa... 20537765
NON-PROTEIN TARGET IC50 = 170.0 nM 6.77 Antiproliferative activity against multi drug-resistant rat LT12 cells after 48 ... 20537765
Androgen receptor IC50 = 170.0 nM 6.77 Inhibition of full length AR transcriptional activity in human LNCAP cells harbo... 30193215
L1210 IC50 = 230.0 nM 6.64 Antiproliferative activity against vincristine-resistant mouse L1210 cells after... 20537765
P388 IC50 = 320.0 nM 6.5 Antiproliferative activity against mouse P388 cells after 48 hrs by XTT assay 20537765
L1210 IC50 = 350.0 nM 6.46 Antiproliferative activity against mouse L1210 cells after 48 hrs by XTT assay 20537765
Tubulin IC50 = 360.0 nM 6.44 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetry 20537765
NON-PROTEIN TARGET IC50 = 370.0 nM 6.43 Antiproliferative activity against rat LT12 cells after 48 hrs by XTT assay 20537765
P388 IC50 = 460.0 nM 6.34 Antiproliferative activity against adriamycin-resistant mouse P388 cells after 4... 20537765
Androgen receptor IC50 = 1135.0 nM 5.95 Inhibition of R1881-induced full length AR transcriptional activity in human LNC... 30193215
Unchecked IC50 = 1170.0 nM 5.93 Displacement of [3H]colchicine from biotin-labeled tubulin after 2 hrs by scinti... 20537765
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 6
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