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Compound Detail

CHEMBL4585591

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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)Cc6sc(NCc7ccccc7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4585591
Phase Preclinical
Structure Type MOL
InChI Key BNLJNTRAUIVGLC-VPHCJXMHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

600.9
MW (Da)
9.51
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H52N2O2S
MW 600.91
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness 1.55

Activity Summary

IC50 2 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.43 5.43 3700.0 1
U2OS
CHEMBL615023
 IC50 4.32 4.32 47500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3700.0 nM 5.43 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
U2OS IC50 = 47500.0 nM 4.32 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 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