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Compound Detail

CHEMBL188132

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COc1cc(C(=O)/C=C/c2ccc(Cl)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188132
Phase Preclinical
Structure Type MOL
InChI Key QVVHIXSRYJFOLF-RMKNXTFCSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.8
MW (Da)
4.26
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17ClO4
MW 332.78
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.11

Activity Summary

IC50 10 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.82 5.82 1500.0 1
HEp-2
CHEMBL614735
 IC50 4.92 4.92 12010.0 1
OVCAR-5
CHEMBL614214
 IC50 4.77 4.77 16810.0 1
PC-3
CHEMBL390
 IC50 4.62 4.62 24060.0 1
HCT-15
CHEMBL612263
 IC50 4.62 4.62 24000.0 1
SNB-78
CHEMBL612543
 IC50 4.59 4.59 25410.0 1
HOP-62
CHEMBL614643
 IC50 4.57 4.57 26940.0 1
DU-145
CHEMBL613508
 IC50 4.55 4.55 28050.0 1
SiHa
CHEMBL612542
 IC50 4.4 4.4 40020.0 1
L1210
CHEMBL386
 IC50 4.35 4.35 44500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
HEp-2 IC50 = 12010.0 nM 4.92 Antiproliferative activity against human cancer Hep-2 cell line 15893928
OVCAR-5 IC50 = 16810.0 nM 4.77 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
HCT-15 IC50 = 24000.0 nM 4.62 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
PC-3 IC50 = 24060.0 nM 4.62 Antiproliferative activity against prostate cancer PC-3 cell line 15893928
SNB-78 IC50 = 25410.0 nM 4.59 Antiproliferative activity against human cancer SNB-78 cell line 15893928
HOP-62 IC50 = 26940.0 nM 4.57 Antiproliferative activity against human cancer HOP-62 cell line 15893928
DU-145 IC50 = 28050.0 nM 4.55 Antiproliferative activity against human cancer DU-145 cell line 15893928
SiHa IC50 = 40020.0 nM 4.4 Antiproliferative activity against human SIHA cell line 15893928
L1210 IC50 = 44500.0 nM 4.35 Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay 23524161

Literature References

PubMed DOI Target Context # Activities
17007965 10.1016/j.ejmech.2006.08.012 Candida albicans 3
18584918 10.1016/j.ejmech.2008.05.010 Staphylococcus aureus 2
15893928 10.1016/j.bmcl.2005.03.121 PC-3 1
23524161 10.1016/j.ejmech.2013.02.037 L1210 1
18440234 10.1016/j.bmc.2008.04.026 HeLa 1
18440234 10.1016/j.bmc.2008.04.026 CCRF-CEM 1
18440234 10.1016/j.bmc.2008.04.026 MOLT-4 1
18440234 10.1016/j.bmc.2008.04.026 FM3A 1
18440234 10.1016/j.bmc.2008.04.026 L1210 1
18584918 10.1016/j.ejmech.2008.05.010 Escherichia coli 1
15893928 10.1016/j.bmcl.2005.03.121 DU-145 1
15893928 10.1016/j.bmcl.2005.03.121 HT-29 1
15893928 10.1016/j.bmcl.2005.03.121 SiHa 1
15893928 10.1016/j.bmcl.2005.03.121 HEp-2 1
15893928 10.1016/j.bmcl.2005.03.121 HOP-62 1
15893928 10.1016/j.bmcl.2005.03.121 A549 1
15893928 10.1016/j.bmcl.2005.03.121 SW-620 1
15893928 10.1016/j.bmcl.2005.03.121 HCT-15 1
15893928 10.1016/j.bmcl.2005.03.121 SNB-78 1
15893928 10.1016/j.bmcl.2005.03.121 OVCAR-5 1

Data from ChEMBL 36 via Core Engine