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Compound Detail

CHEMBL32207

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COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32207
Phase Preclinical
Structure Type MOL
InChI Key KLMMUYXZWHIJCG-RMKNXTFCSA-N
16
Targets
17
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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H17ClO4
MW 332.78
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.01

Activity Summary

IC50 17 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.01 6.01 970.0 1
HeLa
CHEMBL399
 IC50 5.41 5.41 3900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.38 5.155 4200.0 2
RAW264.7
CHEMBL612557
 IC50 5.37 5.37 4240.0 1
HCT-116
CHEMBL394
 IC50 5.27 5.27 5400.0 1
PC-3
CHEMBL390
 IC50 5.24 5.24 5800.0 1
Caco-2
CHEMBL614058
 IC50 5.24 5.24 5700.0 1
NCI-H727
CHEMBL1075545
 IC50 5.22 5.22 6000.0 1
RL
CHEMBL2366175
 IC50 5.19 5.19 6500.0 1
MCF7
CHEMBL387
 IC50 5.12 5.12 7500.0 1
HaCaT
CHEMBL614392
 IC50 5.12 5.12 7600.0 1
MDA-MB-231
CHEMBL400
 IC50 5.09 5.09 8200.0 1
Leishmania braziliensis
CHEMBL612878
 IC50 5.09 5.09 8200.0 1
HepG2
CHEMBL395
 IC50 4.91 4.91 12400.0 1
Huh-7
CHEMBL614039
 IC50 4.9 4.9 12700.0 1
A549
CHEMBL392
 IC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 970.0 nM 6.01 Inhibition of the production of Interleukin-1-beta from human peripheral blood m... 8496911
HeLa IC50 = 3900.0 nM 5.41 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 25629304
NON-PROTEIN TARGET IC50 = 4200.0 nM 5.38 Cytotoxicity against human HL60 cells assessed as inhibition of cell proliferati... 25629304
RAW264.7 IC50 = 4240.0 nM 5.37 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells 17988874
HCT-116 IC50 = 5400.0 nM 5.27 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 28214231
Caco-2 IC50 = 5700.0 nM 5.24 Cytotoxicity against human Caco2 cells assessed as cell viability after 48 hrs b... 28214231
PC-3 IC50 = 5800.0 nM 5.24 Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ... 28214231
NCI-H727 IC50 = 6000.0 nM 5.22 Cytotoxicity against human NCI-H727 cells assessed as cell viability after 48 hr... 28214231
RL IC50 = 6500.0 nM 5.19 Cytotoxicity against human RL assessed as cell viability after 48 hrs by Hoechst... 28214231
HaCaT IC50 = 7600.0 nM 5.12 Cytotoxicity against human HaCaT cells assessed as cell viability after 48 hrs b... 28214231
MCF7 IC50 = 7500.0 nM 5.12 Cytotoxicity against human MCF7 assessed as cell viability after 48 hrs by Hoech... 28214231
Leishmania braziliensis IC50 = 8200.0 nM 5.09 Antileishmanial activity against promastigotes form of Leishmania braziliensis M... 21757358
MDA-MB-231 IC50 = 8200.0 nM 5.09 Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ... 28214231
NON-PROTEIN TARGET IC50 = 11700.0 nM 4.93 Cytotoxicity against human SSMC-7721 cells assessed as inhibition of cell prolif... 25629304
HepG2 IC50 = 12400.0 nM 4.91 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 25629304
Huh-7 IC50 = 12700.0 nM 4.9 Cytotoxicity against human HuH7 cells assessed as cell viability after 48 hrs by... 28214231
A549 IC50 = 13300.0 nM 4.88 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 25629304

Literature References

PubMed DOI Target Context # Activities
28214231 10.1016/j.bmc.2017.01.049 HCT-116 12
28214231 10.1016/j.bmc.2017.01.049 PC-3 11
28214231 10.1016/j.bmc.2017.01.049 MDA-MB-231 11
28214231 10.1016/j.bmc.2017.01.049 Unchecked 9
28214231 10.1016/j.bmc.2017.01.049 HaCaT 7
28214231 10.1016/j.bmc.2017.01.049 NCI-H727 7
28214231 10.1016/j.bmc.2017.01.049 Caco-2 7
28214231 10.1016/j.bmc.2017.01.049 Huh-7 7
28214231 10.1016/j.bmc.2017.01.049 MCF7 5
17988874 10.1016/j.bmc.2007.10.039 RAW264.7 2
28214231 10.1016/j.bmc.2017.01.049 Fibroblast 2
25629304 10.1021/jm5016507 NON-PROTEIN TARGET 2
25629304 10.1021/jm5016507 HepG2 1
25629304 10.1021/jm5016507 Thioredoxin reductase 1
25629304 10.1021/jm5016507 A549 1
25629304 10.1021/jm5016507 HeLa 1
21757358 10.1016/j.bmc.2011.06.023 Unchecked 1
21757358 10.1016/j.bmc.2011.06.023 Vero 1
21757358 10.1016/j.bmc.2011.06.023 Leishmania braziliensis 1
17988874 10.1016/j.bmc.2007.10.039 Unchecked 1

Data from ChEMBL 36 via Core Engine