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Compound Detail

CHEMBL6661

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CC(C)(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6661
Phase Preclinical
Structure Type MOL
InChI Key VBVURTIHSKZQNP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
2.17
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H23N5
MW 273.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.55

Activity Summary

Ki 2 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 6.71 6.71 195.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 194.98 nM 6.71 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569

Literature References

PubMed DOI Target Context # Activities
7241512 10.1021/jm00137a013 Dihydrofolate reductase 2
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 2
6694162 10.1021/jm00368a007 Dihydrofolate reductase 1
6737433 10.1021/jm00373a016 Dihydrofolate reductase 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine