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Compound Detail

CHEMBL2035915

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C=C(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 CHEMBL2035915
Phase Preclinical
Structure Type MOL
InChI Key OFXACTIEIXNJDQ-AJNNAGPSSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

478.7
MW (Da)
7.17
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.44
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 C31H46N2O2
MW 478.72
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 2.41

Activity Summary

IC50 9 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.58 5.55 2600.0 2
CCRF-CEM
CHEMBL382
 IC50 5.52 5.25 3000.0 2
HCT-116
CHEMBL394
 IC50 5.48 5.415 3300.0 2
A549
CHEMBL392
 IC50 5.28 5.28 5200.0 1
MRC5
CHEMBL614181
 IC50 4.85 4.85 14100.0 1
BJ
CHEMBL614358
 IC50 4.45 4.45 35800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2600.0 nM 5.58 Cytotoxicity against human K562 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 = 3000.0 nM 5.52 Cytotoxicity against human paclitaxel resistant K562 cells after 72 hrs by MTT a... 22551630
HCT-116 IC50 = 3300.0 nM 5.48 Cytotoxicity against human p53-deficient HCT116 cells after 72 hrs by MTT assay 22551630
HCT-116 IC50 = 4500.0 nM 5.35 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 22551630
A549 IC50 = 5200.0 nM 5.28 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 22551630
CCRF-CEM IC50 = 10400.0 nM 4.98 Cytotoxicity against human daunorubicine resistant CEM cells after 72 hrs by MTT... 22551630
MRC5 IC50 = 14100.0 nM 4.85 Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay 22551630
BJ IC50 = 35800.0 nM 4.45 Cytotoxicity against human BJ cells after 72 hrs by MTT assay 22551630

Literature References

PubMed DOI Target Context # Activities
26915998 10.1021/acs.jnatprod.5b00709 J774 11
- 10.1039/C3MD00282A Leishmania donovani 4
26915998 10.1021/acs.jnatprod.5b00709 Mus musculus 3
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
34491054 10.1021/acs.jmedchem.1c01019 No relevant target 1

Data from ChEMBL 36 via Core Engine