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Compound Detail

CHEMBL9973

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CCC(CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9973
Phase Preclinical
Structure Type MOL
InChI Key BPVKTBUBZOBDHE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
1.48
ALogP
9
HBA
7
HBD
205.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N7O5
MW 471.52
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.22

Activity Summary

IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 IC50 7.47 7.47 34.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 34.0 nM 7.47 Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... 3712374
Dihydrofolate reductase IC50 = 50.0 nM 7.3 Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... 3712374

Literature References

PubMed DOI Target Context # Activities
3712374 10.1021/jm00156a026 Dihydrofolate reductase 2
3712374 10.1021/jm00156a026 Enterococcus faecium 1
3712374 10.1021/jm00156a026 Lacticaseibacillus casei 1

Data from ChEMBL 36 via Core Engine