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

CHEMBL3920061

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
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(C)C)CC[C@]3(C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3920061
Phase Preclinical
Structure Type MOL
InChI Key LZHVJTHCLZZYGQ-CDKFMWKUSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

506.7
MW (Da)
7.81
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.40
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H46O4
MW 506.73
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.88

Activity Summary

IC50 8 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 6.62 6.62 240.0 1
HepG2
CHEMBL395
 IC50 6.47 6.47 340.0 1
HeLa
CHEMBL399
 IC50 6.39 6.39 410.0 1
Bel-7402
CHEMBL614279
 IC50 6.28 6.28 530.0 1
A549
CHEMBL392
 IC50 5.97 5.97 1070.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.72 5.6267 1900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 240.0 nM 6.62 Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay 28587825
HepG2 IC50 = 340.0 nM 6.47 Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay 28587825
HeLa IC50 = 410.0 nM 6.39 Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay 28587825
Bel-7402 IC50 = 530.0 nM 6.28 Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay 28587825
A549 IC50 = 1070.0 nM 5.97 Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay 28587825
NON-PROTEIN TARGET IC50 = 1900.0 nM 5.72 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 27647369
NON-PROTEIN TARGET IC50 = 2060.0 nM 5.69 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 27647369
NON-PROTEIN TARGET IC50 = 3420.0 nM 5.47 Antiproliferative activity against human A549 cells assessed as reduction in cel... 27647369

Literature References

PubMed DOI Target Context # Activities
27647369 10.1016/j.bmc.2016.08.070 NON-PROTEIN TARGET 3
27647369 10.1016/j.bmc.2016.08.070 Unchecked 1
28587825 10.1016/j.bmcl.2017.05.083 A549 1
28587825 10.1016/j.bmcl.2017.05.083 Bel-7402 1
28587825 10.1016/j.bmcl.2017.05.083 SGC-7901 1
28587825 10.1016/j.bmcl.2017.05.083 HeLa 1
28587825 10.1016/j.bmcl.2017.05.083 HepG2 1

Data from ChEMBL 36 via Core Engine