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Compound Detail

CHEMBL4442802

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

Basic Information

ChEMBL ID CHEMBL4442802
Phase Preclinical
Structure Type MOL
InChI Key HJKFLRZMPNAMGY-MWKSLMEDSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

513.8
MW (Da)
7.57
ALogP
4
HBA
1
HBD
78.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H47NO3S
MW 513.79
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.39

Activity Summary

IC50 10 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.05 6.05 900.0 1
K562
CHEMBL385
 IC50 5.47 5.47 3400.0 1
HCT-116
CHEMBL394
 IC50 5.47 5.465 3400.0 2
MRC5
CHEMBL614181
 IC50 5.34 5.34 4600.0 1
Unchecked
CHEMBL612545
 IC50 5.27 5.055 5400.0 2
BJ
CHEMBL614358
 IC50 5.24 5.24 5800.0 1
A549
CHEMBL392
 IC50 4.9 4.9 12500.0 1
U2OS
CHEMBL615023
 IC50 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 900.0 nM 6.05 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 3400.0 nM 5.47 Cytotoxicity against p53 knockout human HCT116 cells incubated for 72 hrs by MTS... 31677446
K562 IC50 = 3400.0 nM 5.47 Cytotoxicity against human K562 cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 3500.0 nM 5.46 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 31677446
MRC5 IC50 = 4600.0 nM 5.34 Cytotoxicity against human MRC5 cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 5400.0 nM 5.27 Cytotoxicity against human K562-TAX cells incubated for 72 hrs by MTS assay 31677446
BJ IC50 = 5800.0 nM 5.24 Cytotoxicity against human BJ cells incubated for 72 hrs by MTS assay 31677446
A549 IC50 = 12500.0 nM 4.9 Cytotoxicity against human A549 cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 14500.0 nM 4.84 Cytotoxicity against human CEM-DNR-bulk cells incubated for 72 hrs by MTS assay 31677446
U2OS IC50 = 15100.0 nM 4.82 Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay 31677446

Literature References

PubMed DOI Target Context # Activities
31677446 10.1016/j.ejmech.2019.111806 ADMET 7
31677446 10.1016/j.ejmech.2019.111806 No relevant target 4
31677446 10.1016/j.ejmech.2019.111806 Unchecked 2
31677446 10.1016/j.ejmech.2019.111806 HCT-116 2
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