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Compound Detail

CHEMBL4443270

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

Basic Information

ChEMBL ID CHEMBL4443270
Phase Preclinical
Structure Type MOL
InChI Key JFYNOFYPYIDYHJ-MWKSLMEDSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

511.8
MW (Da)
7.49
ALogP
4
HBA
1
HBD
78.2
PSA (Ų)
0.31
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 C31H45NO3S
MW 511.77
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.53

Activity Summary

IC50 10 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.62 5.62 2400.0 1
HCT-116
CHEMBL394
 IC50 5.48 5.2 3300.0 2
Unchecked
CHEMBL612545
 IC50 5.17 4.975 6800.0 2
MRC5
CHEMBL614181
 IC50 4.73 4.73 18700.0 1
BJ
CHEMBL614358
 IC50 4.7 4.7 19800.0 1
U2OS
CHEMBL615023
 IC50 4.7 4.7 20200.0 1
A549
CHEMBL392
 IC50 4.67 4.67 21200.0 1
K562
CHEMBL385
 IC50 4.54 4.54 28500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 2400.0 nM 5.62 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 3300.0 nM 5.48 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 6800.0 nM 5.17 Cytotoxicity against human CEM-DNR-bulk cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 11900.0 nM 4.92 Cytotoxicity against p53 knockout human HCT116 cells incubated for 72 hrs by MTS... 31677446
Unchecked IC50 = 16600.0 nM 4.78 Cytotoxicity against human K562-TAX cells incubated for 72 hrs by MTS assay 31677446
MRC5 IC50 = 18700.0 nM 4.73 Cytotoxicity against human MRC5 cells incubated for 72 hrs by MTS assay 31677446
U2OS IC50 = 20200.0 nM 4.7 Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay 31677446
BJ IC50 = 19800.0 nM 4.7 Cytotoxicity against human BJ cells incubated for 72 hrs by MTS assay 31677446
A549 IC50 = 21200.0 nM 4.67 Cytotoxicity against human A549 cells incubated for 72 hrs by MTS assay 31677446
K562 IC50 = 28500.0 nM 4.54 Cytotoxicity against human K562 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