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Compound Detail

CHEMBL35231

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NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3c2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35231
Phase Preclinical
Structure Type MOL
InChI Key FIRGVUDFHCMKHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
0.85
ALogP
9
HBA
6
HBD
189.4
PSA (Ų)
0.29
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 C20H23N7O4
MW 425.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 8500.0 nM 5.07 Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphobla... 2016722

Literature References

PubMed DOI Target Context # Activities
2016722 10.1021/jm00108a032 Dihydrofolate reductase 1
2016722 10.1021/jm00108a032 L1210 1
2016722 10.1021/jm00108a032 Unchecked 1

Data from ChEMBL 36 via Core Engine