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Compound Detail

CHEMBL4464871

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COC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)ccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464871
Phase Preclinical
Structure Type MOL
InChI Key FOSYTQJQYPAZSU-VWLOTQADSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

691.8
MW (Da)
6.37
ALogP
10
HBA
2
HBD
140.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H33N5O7S
MW 691.77
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -0.91

Activity Summary

IC50 3 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 11.0 11.0 0.0 1
NAMALVA
CHEMBL614049
 IC50 10.7 10.7 0.0 1
Unchecked
CHEMBL612545
 IC50 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 0.01 nM 11.0 Cytotoxicity against human KB cells assessed as reduction in cell viability afte... 31350125
NAMALVA IC50 = 0.02 nM 10.7 Cytotoxicity against human NAMALWA cells assessed as reduction in cell viability... 31350125
Unchecked IC50 = 0.05 nM 10.3 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