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Compound Detail

CHEMBL130518

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NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(O)c3c2C(F)(F)F)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130518
Phase Preclinical
Structure Type MOL
InChI Key QMDKLKMYZJMJMO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
2.47
ALogP
8
HBA
6
HBD
176.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N6O4
MW 492.46
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.54

Activity Summary

Ki 1 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Folylpolyglutamate synthase, mitochondrial
CHEMBL3171
 Ki 8.06 8.06 8.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Folylpolyglutamate synthase, mitochondrial Ki = 8.8 nM 8.06 Inhibitory activity against hog liver Folyl polyglutamate synthetase (FPGS) 1433214

Literature References

PubMed DOI Target Context # Activities
1433214 10.1021/jm00100a013 Folylpolyglutamate synthase, mitochondrial 4

Data from ChEMBL 36 via Core Engine