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Compound Detail

CHEMBL2035906

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

Basic Information

ChEMBL ID CHEMBL2035906
Phase Preclinical
Structure Type MOL
InChI Key KVAJQTDLSYOZKU-LVZHBEPHSA-N
9
Targets
20
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

535.6
MW (Da)
7.75
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H47BrO3
MW 535.61
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.82

Activity Summary

IC50 20 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.16 5.91 700.0 3
CCRF-CEM
CHEMBL382
 IC50 6.0 5.4833 1000.0 3
HCT-116
CHEMBL394
 IC50 6.0 5.51 1000.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 IC50 5.29 5.05 5100.0 2
MRC5
CHEMBL614181
 IC50 5.1 4.97 8000.0 2
U2OS
CHEMBL615023
 IC50 5.0 5.0 10000.0 1
A549
CHEMBL392
 IC50 4.92 4.87 11900.0 2
BJ
CHEMBL614358
 IC50 4.75 4.705 17800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 700.0 nM 6.16 Cytotoxicity against human K562 cells incubated for 72 hrs by MTS assay 31677446
CCRF-CEM IC50 = 1000.0 nM 6.0 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay 22551630
HCT-116 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 31677446
K562 IC50 = 1600.0 nM 5.8 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 22551630
K562 IC50 = 1700.0 nM 5.77 Cytotoxicity against human paclitaxel resistant K562 cells after 72 hrs by MTT a... 22551630
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTS assay 27236068
CCRF-CEM IC50 = 3100.0 nM 5.51 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 4100.0 nM 5.39 Cytotoxicity against human p53-deficient HCT116 cells after 72 hrs by MTT assay 22551630
HCT-116 IC50 = 4300.0 nM 5.37 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 22551630
Unchecked IC50 = 5100.0 nM 5.29 Cytotoxicity against human K562-TAX cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 5200.0 nM 5.28 Cytotoxicity against p53 knockout human HCT116 cells incubated for 72 hrs by MTS... 31677446
MRC5 IC50 = 8000.0 nM 5.1 Cytotoxicity against human MRC5 cells incubated for 72 hrs by MTS assay 31677446
U2OS IC50 = 10000.0 nM 5.0 Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay 31677446
CCRF-CEM IC50 = 11400.0 nM 4.94 Cytotoxicity against human daunorubicine resistant CEM cells after 72 hrs by MTT... 22551630
A549 IC50 = 11900.0 nM 4.92 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 22551630
MRC5 IC50 = 14600.0 nM 4.84 Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay 22551630
A549 IC50 = 15200.0 nM 4.82 Cytotoxicity against human A549 cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 15600.0 nM 4.81 Cytotoxicity against human CEM-DNR-bulk cells incubated for 72 hrs by MTS assay 31677446
BJ IC50 = 17800.0 nM 4.75 Cytotoxicity against human BJ cells after 72 hrs by MTT assay 22551630
BJ IC50 = 21800.0 nM 4.66 Cytotoxicity against human BJ cells incubated for 72 hrs by MTS assay 31677446

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
31677446 10.1016/j.ejmech.2019.111806 Unchecked 2
31677446 10.1016/j.ejmech.2019.111806 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
27236068 10.1016/j.ejmech.2016.05.029 NON-PROTEIN TARGET 1
31677446 10.1016/j.ejmech.2019.111806 CCRF-CEM 1
31677446 10.1016/j.ejmech.2019.111806 K562 1
31677446 10.1016/j.ejmech.2019.111806 A549 1
31677446 10.1016/j.ejmech.2019.111806 U2OS 1
31677446 10.1016/j.ejmech.2019.111806 BJ 1
31677446 10.1016/j.ejmech.2019.111806 MRC5 1

Data from ChEMBL 36 via Core Engine