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Compound Detail

CHEMBL375660

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O=[N+]([O-])c1ccc(C2CCNP(=O)(N(CCCl)CCCl)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375660
Phase Preclinical
Structure Type MOL
InChI Key GWAYXBYKOSDHRU-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.2
MW (Da)
3.53
ALogP
4
HBA
1
HBD
84.7
PSA (Ų)
0.34
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 C13H18Cl2N3O4P
MW 382.18
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.36

Activity Summary

IC50 12 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
V79
CHEMBL614074
 IC50 7.57 7.0875 27.0 4
SK-OV-3
CHEMBL614925
 IC50 5.68 5.4975 2100.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.065 hr -
T1/2 0.08667 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 27.0 nM 7.57 Antiproliferative activity against NTR expressing chinese hamster V79 cells afte... 16821793
V79 IC50 = 29.0 nM 7.54 Antiproliferative activity against NTR expressing chinese hamster V79 cells afte... 16821793
V79 IC50 = 170.0 nM 6.77 Antiproliferative activity against NTR expressing chinese hamster V79 cells afte... 16821793
V79 IC50 = 340.0 nM 6.47 Antiproliferative activity against NTR expressing chinese hamster V79 cells afte... 16821793
SK-OV-3 IC50 = 2100.0 nM 5.68 Antiproliferative activity against NTR expressing human SKOV3 cells after 18 hrs 16821793
SK-OV-3 IC50 = 2100.0 nM 5.68 Antiproliferative activity against NTR expressing human SKOV3 cells after 18 hrs 16821793
SK-OV-3 IC50 = 4700.0 nM 5.33 Antiproliferative activity against NTR expressing human SKOV3 cells infected wit... 16821793
SK-OV-3 IC50 = 5000.0 nM 5.3 Antiproliferative activity against NTR expressing human SKOV3 cells infected wit... 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