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Compound Detail

CHEMBL54659

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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CC2OCCO2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54659
Phase Preclinical
Structure Type MOL
InChI Key WCBSAAZNVVQGKT-WCWDXBQESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
2.83
ALogP
8
HBA
2
HBD
124.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22ClN7O2
MW 391.86
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 6.3 6.3 500.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 500.0 nM 6.3 In vitro inhibitory concentration against rat liver dihydrofolate reductase 9191966
Dihydrofolate reductase IC50 = 570.0 nM 6.24 In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... 9191966

Literature References

PubMed DOI Target Context # Activities
9191966 10.1021/jm970050n Dihydrofolate reductase 2
9191966 10.1021/jm970050n Dihydrofolate reductase; P. carinii vs rat 1
9191966 10.1021/jm970050n Unchecked 1

Data from ChEMBL 36 via Core Engine