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Compound Detail

CHEMBL56532

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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCC(O)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56532
Phase Preclinical
Structure Type MOL
InChI Key SWOBASFZLRUIMX-WCWDXBQESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.9
MW (Da)
2.98
ALogP
7
HBA
3
HBD
126.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22ClN7O
MW 375.86
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 IC50 5.48 5.48 3300.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 3300.0 nM 5.48 In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... 9191966
Dihydrofolate reductase IC50 = 7200.0 nM 5.14 In vitro inhibitory concentration against rat liver dihydrofolate reductase 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

Data from ChEMBL 36 via Core Engine