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

CHEMBL2035916

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)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2035916
Phase Preclinical
Structure Type MOL
InChI Key HTFPBAWIUNMPEM-AJNNAGPSSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

480.7
MW (Da)
7.25
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H48N2O2
MW 480.74
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 2.26

Activity Summary

IC50 9 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.57 5.515 2700.0 2
HCT-116
CHEMBL394
 IC50 5.55 5.48 2800.0 2
CCRF-CEM
CHEMBL382
 IC50 5.52 5.305 3000.0 2
A549
CHEMBL392
 IC50 5.44 5.44 3600.0 1
MRC5
CHEMBL614181
 IC50 4.87 4.87 13400.0 1
BJ
CHEMBL614358
 IC50 4.65 4.65 22400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2700.0 nM 5.57 Cytotoxicity against human paclitaxel resistant K562 cells after 72 hrs by MTT a... 22551630
HCT-116 IC50 = 2800.0 nM 5.55 Cytotoxicity against human p53-deficient HCT116 cells after 72 hrs by MTT assay 22551630
CCRF-CEM IC50 = 3000.0 nM 5.52 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay 22551630
K562 IC50 = 3500.0 nM 5.46 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 22551630
A549 IC50 = 3600.0 nM 5.44 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 22551630
HCT-116 IC50 = 3900.0 nM 5.41 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 22551630
CCRF-CEM IC50 = 8200.0 nM 5.09 Cytotoxicity against human daunorubicine resistant CEM cells after 72 hrs by MTT... 22551630
MRC5 IC50 = 13400.0 nM 4.87 Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay 22551630
BJ IC50 = 22400.0 nM 4.65 Cytotoxicity against human BJ cells after 72 hrs by MTT assay 22551630

Literature References

PubMed DOI Target Context # Activities
22551630 10.1016/j.bmc.2012.03.066 CCRF-CEM 2
22551630 10.1016/j.bmc.2012.03.066 K562 2
22551630 10.1016/j.bmc.2012.03.066 HCT-116 2
22551630 10.1016/j.bmc.2012.03.066 A549 1
22551630 10.1016/j.bmc.2012.03.066 BJ 1
22551630 10.1016/j.bmc.2012.03.066 MRC5 1
22551630 10.1016/j.bmc.2012.03.066 No relevant target 1

Data from ChEMBL 36 via Core Engine