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Compound Detail

CHEMBL4584305

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COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(NC(=O)CCC(C)(C)SSC)cc3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4584305
Phase Preclinical
Structure Type MOL
InChI Key XGXQBQNXRWGRKO-MHZLTWQESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

770.0
MW (Da)
7.27
ALogP
11
HBA
3
HBD
156.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H43N7O6S2
MW 769.95
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness -0.48

Activity Summary

IC50 3 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 10.52 10.52 0.0 1
NAMALVA
CHEMBL614049
 IC50 10.52 10.52 0.0 1
Unchecked
CHEMBL612545
 IC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 0.03 nM 10.52 Cytotoxicity against human KB cells assessed as reduction in cell viability afte... 31350125
NAMALVA IC50 = 0.03 nM 10.52 Cytotoxicity against human NAMALWA cells assessed as reduction in cell viability... 31350125
Unchecked IC50 = 0.4 nM 9.4 Cytotoxicity against human NCI-H2110 cells assessed as reduction in cell viabili... 31350125

Literature References

PubMed DOI Target Context # Activities
31350125 10.1016/j.bmcl.2019.07.031 KB 1
31350125 10.1016/j.bmcl.2019.07.031 Unchecked 1
31350125 10.1016/j.bmcl.2019.07.031 NAMALVA 1

Data from ChEMBL 36 via Core Engine