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Compound Detail

CHEMBL4570228

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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(N7CCCC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570228
Phase Preclinical
Structure Type MOL
InChI Key QOCIMBRARICXAI-JVGAFADDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

564.9
MW (Da)
8.50
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.37
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 C35H52N2O2S
MW 564.88
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 1.72

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.16 5.16 7000.0 1
Unchecked
CHEMBL612545
 IC50 4.64 4.64 22900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 7000.0 nM 5.16 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 22900.0 nM 4.64 Cytotoxicity against human K562-TAX 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