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Compound Detail

CHEMBL4583973

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CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc3cccnc3n2)cc1-n1c(C)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583973
Phase Preclinical
Structure Type MOL
InChI Key IHSLFYNDYBIHAE-CCVNUDIWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

485.5
MW (Da)
3.48
ALogP
9
HBA
1
HBD
124.8
PSA (Ų)
0.18
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N5O5
MW 485.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.02

Activity Summary

EC50 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2171
CHEMBL2366213
 EC50 6.04 6.04 913.0 1
MM1.S
CHEMBL4296471
 EC50 4.87 4.87 13600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2171 EC50 = 913.0 nM 6.04 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -
MM1.S EC50 = 13600.0 nM 4.87 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine