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Compound Detail

CHEMBL4577159

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

Basic Information

ChEMBL ID CHEMBL4577159
Phase Preclinical
Structure Type MOL
InChI Key MRRXLSVUUBZDNJ-QFIPXVFZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

593.6
MW (Da)
4.35
ALogP
9
HBA
3
HBD
153.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31N7O5
MW 593.64
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.62

Activity Summary

IC50 3 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAMALVA
CHEMBL614049
 IC50 10.22 10.22 0.1 1
KB
CHEMBL398
 IC50 9.7 9.7 0.2 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
NAMALVA IC50 = 0.06 nM 10.22 Cytotoxicity against human NAMALWA cells assessed as reduction in cell viability... 31350125
KB IC50 = 0.2 nM 9.7 Cytotoxicity against human KB cells assessed as reduction in cell viability afte... 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