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Compound Detail

CHEMBL162476

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Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162476
Phase Preclinical
Structure Type MOL
InChI Key SEARGORSCMRXLF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
1.45
ALogP
8
HBA
6
HBD
193.6
PSA (Ų)
0.28
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 C21H22N6O5
MW 438.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.55

Activity Summary

Ki 2 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 Ki 9.27 8.92 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.54 nM 9.27 Inhibitory activity against Wild-type human DHFR 7877140
Dihydrofolate reductase Ki = 2.7 nM 8.57 Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase 7877140

Literature References

PubMed DOI Target Context # Activities
7877140 10.1021/jm00005a002 Dihydrofolate reductase 3

Data from ChEMBL 36 via Core Engine