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Compound Detail

CHEMBL433045

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CC1(C)N=C(N)N=C(N)N1c1cccc(COc2ccc3ccccc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433045
Phase Preclinical
Structure Type MOL
InChI Key CRVSPVPRADASJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
3.60
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O
MW 373.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.47

Activity Summary

Ki 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 7.5 7.5 31.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 31.62 nM 7.5 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569

Literature References

PubMed DOI Target Context # Activities
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine