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Compound Detail

CHEMBL2035926

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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)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2035926
Phase Preclinical
Structure Type MOL
InChI Key RASMIZWADITSSW-NXEQSAOGSA-N
8
Targets
17
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

512.8
MW (Da)
7.56
ALogP
4
HBA
2
HBD
76.2
PSA (Ų)
0.43
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 C31H48N2O2S
MW 512.80
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 2.06

Activity Summary

IC50 17 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.52 5.2733 3000.0 3
HCT-116
CHEMBL394
 IC50 5.37 4.87 4300.0 4
K562
CHEMBL385
 IC50 5.32 4.9467 4800.0 3
A549
CHEMBL392
 IC50 5.16 4.755 7000.0 2
MRC5
CHEMBL614181
 IC50 4.8 4.8 15700.0 1
Unchecked
CHEMBL612545
 IC50 4.64 4.605 22800.0 2
BJ
CHEMBL614358
 IC50 4.6 4.6 24900.0 1
U2OS
CHEMBL615023
 IC50 4.37 4.37 42900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3000.0 nM 5.52 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay 22551630
HCT-116 IC50 = 4300.0 nM 5.37 Cytotoxicity against human p53-deficient HCT116 cells after 72 hrs by MTT assay 22551630
CCRF-CEM IC50 = 4500.0 nM 5.35 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
K562 IC50 = 4800.0 nM 5.32 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 22551630
HCT-116 IC50 = 5100.0 nM 5.29 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 22551630
A549 IC50 = 7000.0 nM 5.16 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 22551630
K562 IC50 = 6900.0 nM 5.16 Cytotoxicity against human paclitaxel resistant K562 cells after 72 hrs by MTT a... 22551630
CCRF-CEM IC50 = 11200.0 nM 4.95 Cytotoxicity against human daunorubicine resistant CEM cells after 72 hrs by MTT... 22551630
MRC5 IC50 = 15700.0 nM 4.8 Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay 22551630
Unchecked IC50 = 22800.0 nM 4.64 Cytotoxicity against human K562-TAX cells incubated for 72 hrs by MTS assay 31677446
BJ IC50 = 24900.0 nM 4.6 Cytotoxicity against human BJ cells after 72 hrs by MTT assay 22551630
Unchecked IC50 = 27000.0 nM 4.57 Cytotoxicity against human CEM-DNR-bulk cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 32400.0 nM 4.49 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 31677446
U2OS IC50 = 42900.0 nM 4.37 Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay 31677446
K562 IC50 = 43800.0 nM 4.36 Cytotoxicity against human K562 cells incubated for 72 hrs by MTS assay 31677446
A549 IC50 = 44500.0 nM 4.35 Cytotoxicity against human A549 cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 47200.0 nM 4.33 Cytotoxicity against p53 knockout human HCT116 cells incubated for 72 hrs by MTS... 31677446

Literature References

PubMed DOI Target Context # Activities
31677446 10.1016/j.ejmech.2019.111806 CCRF-CEM 12
31677446 10.1016/j.ejmech.2019.111806 ADMET 8
31677446 10.1016/j.ejmech.2019.111806 No relevant target 5
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 CCRF-CEM 2
22551630 10.1016/j.bmc.2012.03.066 HCT-116 2
22551630 10.1016/j.bmc.2012.03.066 K562 2
22551630 10.1016/j.bmc.2012.03.066 No relevant target 1
22551630 10.1016/j.bmc.2012.03.066 MRC5 1
22551630 10.1016/j.bmc.2012.03.066 BJ 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
22551630 10.1016/j.bmc.2012.03.066 A549 1

Data from ChEMBL 36 via Core Engine