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Compound Detail

CHEMBL404776

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CN(CCCl)P(=O)(OCc1cnc([N+](=O)[O-])n1C)N(C)CCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404776
Phase Preclinical
Structure Type MOL
InChI Key JEMBATDROBUQCT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.2
MW (Da)
2.29
ALogP
6
HBA
0
HBD
93.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H20Cl2N5O4P
MW 388.19
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.96 5.905 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 110.0 nM 6.96 Cytotoxicity against human H460 cells under hypoxic condition after 2 hrs by Ala... 18257544
NCI-H460 IC50 = 14000.0 nM 4.85 Cytotoxicity against human H460 cells under normoxic condition after 2 hrs by Al... 18257544

Literature References

PubMed DOI Target Context # Activities
18257544 10.1021/jm701028q NCI-H460 3
18257544 10.1021/jm701028q Liver 1

Data from ChEMBL 36 via Core Engine