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Compound Detail

CHEMBL377628

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O=[N+]([O-])c1ccc(C2CCOP(=O)(N(CCCl)CCCl)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377628
Phase Preclinical
Structure Type MOL
InChI Key SQXCFVXTKBWXDG-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

383.2
MW (Da)
3.96
ALogP
5
HBA
0
HBD
81.9
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 C13H17Cl2N2O5P
MW 383.17
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 5.6 5.485 2500.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08 hr -
T1/2 0.1217 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 2500.0 nM 5.6 Antiproliferative activity against NTR expressing human SKOV3 cells after 18 hrs 16821793
SK-OV-3 IC50 = 4300.0 nM 5.37 Antiproliferative activity against NTR expressing human SKOV3 cells after 18 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