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Compound Detail

CHEMBL2035911

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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)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2035911
Phase Preclinical
Structure Type MOL
InChI Key PBIFEZQAQYZPLN-UFWUDRKBSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

482.7
MW (Da)
7.35
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.25
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 C31H46O4
MW 482.71
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.74

Activity Summary

IC50 9 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.4 4.965 4000.0 2
K562
CHEMBL385
 IC50 5.08 4.99 8400.0 2
HCT-116
CHEMBL394
 IC50 4.92 4.89 12100.0 2
A549
CHEMBL392
 IC50 4.75 4.75 17600.0 1
MRC5
CHEMBL614181
 IC50 4.52 4.52 29900.0 1
BJ
CHEMBL614358
 IC50 4.26 4.26 55500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4000.0 nM 5.4 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay 22551630
K562 IC50 = 8400.0 nM 5.08 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 22551630
HCT-116 IC50 = 12100.0 nM 4.92 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 22551630
K562 IC50 = 12700.0 nM 4.9 Cytotoxicity against human paclitaxel resistant K562 cells after 72 hrs by MTT a... 22551630
HCT-116 IC50 = 13700.0 nM 4.86 Cytotoxicity against human p53-deficient HCT116 cells after 72 hrs by MTT assay 22551630
A549 IC50 = 17600.0 nM 4.75 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 22551630
CCRF-CEM IC50 = 29600.0 nM 4.53 Cytotoxicity against human daunorubicine resistant CEM cells after 72 hrs by MTT... 22551630
MRC5 IC50 = 29900.0 nM 4.52 Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay 22551630
BJ IC50 = 55500.0 nM 4.26 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 ADMET 14
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

Data from ChEMBL 36 via Core Engine