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

CHEMBL3828522

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
CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C3=C(OC4C=C(O)C(=O)C=C4C3=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828522
Phase Preclinical
Structure Type MOL
InChI Key YAZCBZIKWDPVHR-GHVHCIADSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

668.9
MW (Da)
9.85
ALogP
6
HBA
1
HBD
97.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H56O6
MW 668.92
Aromatic Rings 0
Heavy Atoms 49
NP-Likeness 2.26

Activity Summary

IC50 8 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.56 5.45 2780.0 2
HepG2
CHEMBL395
 IC50 5.46 5.46 3470.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 5.17 5.17 6730.0 1
HeLa
CHEMBL399
 IC50 5.17 5.17 6820.0 1
AGS
CHEMBL613860
 IC50 5.11 5.11 7720.0 1
HT-29
CHEMBL384
 IC50 5.04 5.04 9220.0 1
A549
CHEMBL392
 IC50 5.01 5.01 9840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2780.0 nM 5.56 Cytotoxicity against human MIAPaCa2 cells assessed as growth inhibition after 72... 27396929
HepG2 IC50 = 3470.0 nM 5.46 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 27396929
NON-PROTEIN TARGET IC50 = 4560.0 nM 5.34 Cytotoxicity against human HCC827 cells assessed as growth inhibition after 72 h... 27396929
Hepatocyte growth factor receptor IC50 = 6730.0 nM 5.17 Inhibition of c-MET (unknown origin) by caliper mobility shift assay 27396929
HeLa IC50 = 6820.0 nM 5.17 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 27396929
AGS IC50 = 7720.0 nM 5.11 Cytotoxicity against human AGS cells assessed as growth inhibition after 72 hrs ... 27396929
HT-29 IC50 = 9220.0 nM 5.04 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 27396929
A549 IC50 = 9840.0 nM 5.01 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 27396929

Literature References

PubMed DOI Target Context # Activities
27396929 10.1016/j.bmc.2016.06.054 Hepatocyte growth factor receptor 3
27396929 10.1016/j.bmc.2016.06.054 NON-PROTEIN TARGET 3
27396929 10.1016/j.bmc.2016.06.054 HepG2 1
27396929 10.1016/j.bmc.2016.06.054 AGS 1
27396929 10.1016/j.bmc.2016.06.054 A549 1
27396929 10.1016/j.bmc.2016.06.054 HeLa 1
27396929 10.1016/j.bmc.2016.06.054 HT-29 1

Data from ChEMBL 36 via Core Engine