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Compound Detail

CHEMBL140357

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CCCCCCCCCCCCCCOP(=O)([O-])COCC[N+](C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140357
Phase Preclinical
Structure Type MOL
InChI Key JXTMZGSXMNRRLC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

393.6
MW (Da)
4.94
ALogP
4
HBA
0
HBD
58.6
PSA (Ų)
0.18
QED
0
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H44NO4P
MW 393.55
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.39

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.92 4.92 12170.0 1
NCI-H460
CHEMBL396
 IC50 4.39 4.39 40310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 12170.0 nM 4.92 In vitro cytotoxic activity against colon adenocarcinoma (HT-29) cells assayed b... 11728191
NCI-H460 IC50 = 40310.0 nM 4.39 In vitro cytotoxic activity against nonsmall cell lung carcinoma (NCI-H460) cell... 11728191

Literature References

PubMed DOI Target Context # Activities
11728191 10.1021/jm010974h DU-145 1
11728191 10.1021/jm010974h NCI-H460 1
11728191 10.1021/jm010974h HT-29 1
11728191 10.1021/jm010974h MES-SA/Dx5 1
11728191 10.1021/jm010974h Lymphoma cell line 1

Data from ChEMBL 36 via Core Engine