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Compound Detail

CHEMBL1829018

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C=CCc1ccc(O)c(-c2ccc(OCCC)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829018
Phase Preclinical
Structure Type MOL
InChI Key IBRWNXHLIWERAS-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
5.31
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.67
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24O2
MW 308.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.43

Activity Summary

IC50 10 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 4.83 4.83 14730.0 1
PANC-1
CHEMBL614139
 IC50 4.75 4.75 17790.0 1
HepG2
CHEMBL395
 IC50 4.72 4.72 19110.0 1
PC-3
CHEMBL390
 IC50 4.68 4.68 21080.0 1
A549
CHEMBL392
 IC50 4.68 4.38 20970.0 2
HT-29
CHEMBL384
 IC50 4.58 4.58 26470.0 1
L02
CHEMBL4296457
 IC50 4.55 4.55 27830.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.19 4.19 64800.0 1
HUVEC
CHEMBL613979
 IC50 4.05 4.05 89300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 14730.0 nM 4.83 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 32996316
PANC-1 IC50 = 17790.0 nM 4.75 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 32996316
HepG2 IC50 = 19110.0 nM 4.72 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32996316
A549 IC50 = 20970.0 nM 4.68 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32996316
PC-3 IC50 = 21080.0 nM 4.68 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 32996316
HT-29 IC50 = 26470.0 nM 4.58 Antiproliferative activity against human HT29 cells assessed as reduction in cel... 32996316
L02 IC50 = 27830.0 nM 4.55 Antiproliferative activity against human L02 cells assessed as reduction in cell... 32996316
NON-PROTEIN TARGET IC50 = 64800.0 nM 4.19 Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay 21853991
A549 IC50 = 82400.0 nM 4.08 Antiproliferative activity against human A549 cells after 24 hrs by MTT assay 21853991
HUVEC IC50 = 89300.0 nM 4.05 Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay 21853991

Literature References

PubMed DOI Target Context # Activities
21853991 10.1021/jm200830u HUVEC 1
21853991 10.1021/jm200830u A549 1
21853991 10.1021/jm200830u HepG2 1
21853991 10.1021/jm200830u NON-PROTEIN TARGET 1
32996316 10.1021/acs.jmedchem.0c00881 A549 1
32996316 10.1021/acs.jmedchem.0c00881 A2780 1
32996316 10.1021/acs.jmedchem.0c00881 HepG2 1
32996316 10.1021/acs.jmedchem.0c00881 HT-29 1
32996316 10.1021/acs.jmedchem.0c00881 PANC-1 1
32996316 10.1021/acs.jmedchem.0c00881 PC-3 1
32996316 10.1021/acs.jmedchem.0c00881 L02 1

Data from ChEMBL 36 via Core Engine