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Compound Detail

CHEMBL4475215

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COC(=O)CCNC(=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 CHEMBL4475215
Phase Preclinical
Structure Type MOL
InChI Key VBJGVIKNCMQFOA-MHZLTWQESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

762.9
MW (Da)
5.88
ALogP
11
HBA
3
HBD
169.7
PSA (Ų)
0.10
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H38N6O8S
MW 762.85
Aromatic Rings 5
Heavy Atoms 55
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAMALVA
CHEMBL614049
 IC50 10.52 10.52 0.0 1
KB
CHEMBL398
 IC50 10.4 10.4 0.0 1
Unchecked
CHEMBL612545
 IC50 9.7 9.7 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAMALVA IC50 = 0.03 nM 10.52 Cytotoxicity against human NAMALWA cells assessed as reduction in cell viability... 31350125
KB IC50 = 0.04 nM 10.4 Cytotoxicity against human KB cells assessed as reduction in cell viability afte... 31350125
Unchecked IC50 = 0.2 nM 9.7 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