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Compound Detail

CHEMBL33014

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CCCCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33014
Phase Preclinical
Structure Type MOL
InChI Key ZUVIHSFXFDCJKH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
4.17
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H33N5
MW 343.52
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.01

Activity Summary

Ki 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 6.41 6.41 389.1 1
Dihydrofolate reductase
CHEMBL2902
 Ki 5.79 5.79 1621.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 389.05 nM 6.41 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569
Dihydrofolate reductase Ki = 1621.81 nM 5.79 Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) 6420569

Literature References

PubMed DOI Target Context # Activities
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 2
6694162 10.1021/jm00368a007 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine