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Compound Detail

CHEMBL209962

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O=[N+]([O-])c1ccc(C2CCNP(=O)(N(CCCl)CCCl)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209962
Phase Preclinical
Structure Type MOL
InChI Key VNDOXBRBPLSQCB-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.2
MW (Da)
3.11
ALogP
3
HBA
2
HBD
87.5
PSA (Ų)
0.33
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 C13H19Cl2N4O3P
MW 381.20
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
V79
CHEMBL614074
 IC50 5.34 4.6367 4600.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1067 hr -
T1/2 0.07 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 4600.0 nM 5.34 Antiproliferative activity against NTR expressing chinese hamster V79 cells afte... 16821793
V79 IC50 = 48300.0 nM 4.32 Antiproliferative activity against NTR expressing chinese hamster V79 cells afte... 16821793
V79 IC50 = 56800.0 nM 4.25 Antiproliferative activity against chinese hamster V79 cells after 72 hrs 16821793

Literature References

PubMed DOI Target Context # Activities
16821793 10.1021/jm051246n SK-OV-3 12
16821793 10.1021/jm051246n V79 12
16821793 10.1021/jm051246n ADMET 2

Data from ChEMBL 36 via Core Engine