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Compound Detail

CHEMBL174559

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CCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL174559
Phase Preclinical
Structure Type MOL
InChI Key SHKQYLGCCJGWKG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
3.39
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.76
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 C18H29N5
MW 315.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.02

Activity Summary

Ki 1 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 Ki 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 6.31 nM 8.2 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii. 7699713

Literature References

PubMed DOI Target Context # Activities
7699713 10.1021/jm00006a016 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine