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Compound Detail

CHEMBL4524717

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CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c(N3CCCC3)nn2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4524717
Phase Preclinical
Structure Type MOL
InChI Key JPQRRXMDRZKXKW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.89
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.56
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 C24H31N5O4
MW 453.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.85 5.85 1420.0 1
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 1420.0 nM 5.85 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 30776229
Unchecked IC50 = 2100.0 nM 5.68 Cytotoxicity against human CCRF-CEM/VBL cells assessed as reduction in cell viab... 30776229

Literature References

PubMed DOI Target Context # Activities
30776229 10.1021/acs.jmedchem.8b01689 Unchecked 2
30776229 10.1021/acs.jmedchem.8b01689 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine