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

CHEMBL2151607

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
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151607
Phase Preclinical
Structure Type MOL
InChI Key YCCMXTKMPWETBU-RQJBKSHJSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

483.7
MW (Da)
6.47
ALogP
4
HBA
1
HBD
69.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H49NO3
MW 483.74
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.73

Activity Summary

IC50 9 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
8505C
CHEMBL1075387
 IC50 5.63 5.63 2330.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.61 5.55 2440.0 3
MCF7
CHEMBL387
 IC50 5.59 5.59 2550.0 1
SW-1736
CHEMBL614773
 IC50 5.55 5.55 2840.0 1
DLD-1
CHEMBL614285
 IC50 5.49 5.49 3210.0 1
A549
CHEMBL392
 IC50 5.48 5.48 3330.0 1
A2780
CHEMBL614004
 IC50 5.47 5.47 3420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
8505C IC50 = 2330.0 nM 5.63 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 2440.0 nM 5.61 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 21959232
MCF7 IC50 = 2550.0 nM 5.59 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 2740.0 nM 5.56 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 21959232
SW-1736 IC50 = 2840.0 nM 5.55 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 21959232
DLD-1 IC50 = 3210.0 nM 5.49 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 21959232
A549 IC50 = 3330.0 nM 5.48 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 21959232
A2780 IC50 = 3420.0 nM 5.47 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 21959232

Literature References

PubMed DOI Target Context # Activities
21959232 10.1016/j.ejmech.2011.08.038 NON-PROTEIN TARGET 3
21959232 10.1016/j.ejmech.2011.08.038 A549 3
21959232 10.1016/j.ejmech.2011.08.038 DLD-1 1
21959232 10.1016/j.ejmech.2011.08.038 MCF7 1
21959232 10.1016/j.ejmech.2011.08.038 SW-1736 1
21959232 10.1016/j.ejmech.2011.08.038 8505C 1
21959232 10.1016/j.ejmech.2011.08.038 A2780 1

Data from ChEMBL 36 via Core Engine