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Compound Detail

CHEMBL4785995

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COc1cc2c3ccc4c(c3n(Cc3cccc(Cl)c3)c2cc1OC)C=CC(C)(C)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785995
Phase Preclinical
Structure Type MOL
InChI Key MOQWTUPVQFNVRE-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
6.70
ALogP
4
HBA
0
HBD
32.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24ClNO3
MW 433.94
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness 0.37

Activity Summary

IC50 10 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.0 5.71 1000.0 2
PC-3
CHEMBL390
 IC50 5.24 5.24 5800.0 1
DU-145
CHEMBL613508
 IC50 5.12 5.12 7600.0 1
HepG2
CHEMBL395
 IC50 4.95 4.95 11300.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.88 12050.0 2
DLD-1
CHEMBL614285
 IC50 4.62 4.62 23700.0 1
A549
CHEMBL392
 IC50 4.51 4.51 30900.0 1
MCF7
CHEMBL387
 IC50 4.19 4.19 64300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 73823.3 ng.hr.mL-1 Rattus norvegicus
CL 0.002258 mL.min-1.kg-1 Rattus norvegicus
Cmax 7233.72 nM Rattus norvegicus
Cmax 21638.94 nM Rattus norvegicus
Cmax 14817.72 nM Rattus norvegicus
Cmax 7743.01 nM Rattus norvegicus
Cmax 7743.01 nM Rattus norvegicus
MRT 18.19 hr Rattus norvegicus
T1/2 7.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 1000.0 nM 6.0 Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... 30772606
MDA-MB-231 IC50 = 3800.0 nM 5.42 Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... 30772606
PC-3 IC50 = 5800.0 nM 5.24 Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... 30772606
DU-145 IC50 = 7600.0 nM 5.12 Anticancer activity against human DU-145 cells assessed as cell growth inhibitio... 30772606
HepG2 IC50 = 11300.0 nM 4.95 Anticancer activity against human HepG2 cells assessed as cell growth inhibition... 30772606
Unchecked IC50 = 12050.0 nM 4.92 Cytotoxicity against rat LA7 cells assessed as cell growth inhibition measured a... 30772606
Unchecked IC50 = 14300.0 nM 4.84 Cytotoxicity against rat LA7 cells assessed as cell growth inhibition measured a... 30772606
DLD-1 IC50 = 23700.0 nM 4.62 Anticancer activity against human DLD-1 cells assessed as cell growth inhibition... 30772606
A549 IC50 = 30900.0 nM 4.51 Anticancer activity against human A549 cells assessed as cell growth inhibition ... 30772606
MCF7 IC50 = 64300.0 nM 4.19 Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... 30772606

Literature References

PubMed DOI Target Context # Activities
30772606 10.1016/j.ejmech.2019.02.003 MDA-MB-231 32
30772606 10.1016/j.ejmech.2019.02.003 ADMET 15
30772606 10.1016/j.ejmech.2019.02.003 Unchecked 5
30772606 10.1016/j.ejmech.2019.02.003 MCF-10A 2
30772606 10.1016/j.ejmech.2019.02.003 MCF7 1
30772606 10.1016/j.ejmech.2019.02.003 DU-145 1
30772606 10.1016/j.ejmech.2019.02.003 PC-3 1
30772606 10.1016/j.ejmech.2019.02.003 HepG2 1
30772606 10.1016/j.ejmech.2019.02.003 DLD-1 1
30772606 10.1016/j.ejmech.2019.02.003 A549 1
30772606 10.1016/j.ejmech.2019.02.003 HEK293 1
30772606 10.1016/j.ejmech.2019.02.003 DNA 1
30772606 10.1016/j.ejmech.2019.02.003 Tubulin 1

Data from ChEMBL 36 via Core Engine