Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1829021

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CCc1ccc(OCCC)c(-c2ccc(O)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829021
Phase Preclinical
Structure Type MOL
InChI Key CPNPKRREQMIDHL-UHFFFAOYSA-N
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
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 0.42

Activity Summary

IC50 11 meas. best 4.83
EC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; GABA-A site (alpha1/beta2 interface)
CHEMBL1907597
 EC50 4.83 4.83 14800.0 1
A549
CHEMBL392
 IC50 4.83 4.55 14720.0 2
A2780
CHEMBL614004
 IC50 4.83 4.83 14690.0 1
HepG2
CHEMBL395
 IC50 4.81 4.555 15480.0 2
PANC-1
CHEMBL614139
 IC50 4.8 4.8 15900.0 1
PC-3
CHEMBL390
 IC50 4.77 4.77 17010.0 1
L02
CHEMBL4296457
 IC50 4.65 4.65 22350.0 1
HT-29
CHEMBL384
 IC50 4.58 4.58 26410.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.34 4.34 45800.0 1
HUVEC
CHEMBL613979
 IC50 4.13 4.13 73300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; GABA-A site (alpha1/beta2 interface) EC50 = 14800.0 nM 4.83 Modulation of GABA Aalpha1beta2 receptor expressed in Xenopus laevis oocytes ass... 21699169
A549 IC50 = 14720.0 nM 4.83 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32996316
A2780 IC50 = 14690.0 nM 4.83 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 32996316
HepG2 IC50 = 15480.0 nM 4.81 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32996316
PANC-1 IC50 = 15900.0 nM 4.8 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 32996316
PC-3 IC50 = 17010.0 nM 4.77 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 32996316
L02 IC50 = 22350.0 nM 4.65 Antiproliferative activity against human L02 cells assessed as reduction in cell... 32996316
HT-29 IC50 = 26410.0 nM 4.58 Antiproliferative activity against human HT29 cells assessed as reduction in cel... 32996316
NON-PROTEIN TARGET IC50 = 45800.0 nM 4.34 Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay 21853991
HepG2 IC50 = 49900.0 nM 4.3 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 21853991
A549 IC50 = 53800.0 nM 4.27 Antiproliferative activity against human A549 cells after 24 hrs by MTT assay 21853991
HUVEC IC50 = 73300.0 nM 4.13 Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay 21853991

Literature References

PubMed DOI Target Context # Activities
21853991 10.1021/jm200830u Danio rerio 4
21699169 10.1021/jm200186n GABA-A receptor; GABA-A site (alpha1/beta2 interface) 3
21699169 10.1021/jm200186n No relevant target 1
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