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Compound Detail

CHEMBL355947

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COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ncn2c(=O)n(CCCl)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355947
Phase Preclinical
Structure Type MOL
InChI Key RRYVYKPFWZPLOR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
0.52
ALogP
9
HBA
2
HBD
136.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClN7O4
MW 443.85
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 In vitro cytotoxicity against mouse TLX5 lymphoma cells 12459014

Literature References

PubMed DOI Target Context # Activities
12459014 10.1021/jm020936d NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine