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Compound Detail

CHEMBL34043

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CN(C)C(=O)c1ccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34043
Phase Preclinical
Structure Type MOL
InChI Key NSIAKGMGHQNEQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
2.81
ALogP
7
HBA
2
HBD
109.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25ClN6O2
MW 428.92
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.03

Activity Summary

Ki 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 7.01 7.01 97.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 97.72 nM 7.01 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569

Literature References

PubMed DOI Target Context # Activities
6420569 10.1021/jm00368a006 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine