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

CHEMBL517462

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
CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517462
Phase Preclinical
Structure Type MOL
InChI Key HGDDUGXMQAKTHF-LXAQYQKPSA-N
Parent Compound CHEMBL1187739
Active Moiety CHEMBL1187739
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.82
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31ClN2O3
MW 503.04
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.71

Activity Summary

IC50 4 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.24 6.24 580.0 1
HCT-116
CHEMBL394
 IC50 6.19 6.19 650.0 1
CCRF-CEM
CHEMBL382
 IC50 5.91 5.91 1240.0 1
L1210
CHEMBL386
 IC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 580.0 nM 6.24 Cytotoxicity against human Molt4/C8 cells 16996657
HCT-116 IC50 = 650.0 nM 6.19 Antiproliferative activity against human HCT116 cells assessed as inhibition cel... 23305919
CCRF-CEM IC50 = 1240.0 nM 5.91 Cytotoxicity against human CEM cells 16996657
L1210 IC50 = 10200.0 nM 4.99 Cytotoxicity against human mouse L1210 cells 16996657

Literature References

PubMed DOI Target Context # Activities
23305919 10.1016/j.bmcl.2012.12.016 HCT-116 6
18282710 10.1016/j.bmc.2008.02.009 Mus musculus 4
18282710 10.1016/j.bmc.2008.02.009 Liver 3
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 3
23305919 10.1016/j.bmcl.2012.12.016 Unchecked 3
20064715 10.1016/j.bmcl.2009.12.076 ADMET 3
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-2 2
20064715 10.1016/j.bmcl.2009.12.076 HL-60 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-4 2
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 2
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
23305919 10.1016/j.bmcl.2012.12.016 NON-PROTEIN TARGET 2
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
18282710 10.1016/j.bmc.2008.02.009 Rattus norvegicus 1
16996657 10.1016/j.ejmech.2006.08.002 ADMET 1
23305919 10.1016/j.bmcl.2012.12.016 Glutathione S-transferase P 1
16996657 10.1016/j.ejmech.2006.08.002 L1210 1
16996657 10.1016/j.ejmech.2006.08.002 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine