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Compound Detail

CHEMBL4587202

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CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc(-c3nnn[nH]3)cc2)cc1-n1c(C)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587202
Phase Preclinical
Structure Type MOL
InChI Key IFZFOLZIPXLVFL-LGJNPRDNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
2.72
ALogP
10
HBA
2
HBD
153.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N7O5
MW 501.50
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.39

Activity Summary

EC50 2 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2171
CHEMBL2366213
 EC50 5.99 5.99 1020.0 1
MM1.S
CHEMBL4296471
 EC50 5.0 5.0 9990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2171 EC50 = 1020.0 nM 5.99 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -
MM1.S EC50 = 9990.0 nM 5.0 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine