Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL7435

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7435
Phase Preclinical
Structure Type MOL
InChI Key VRXFDHXUFJMNEH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
2.05
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.81
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 C15H23N5O
MW 289.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.63

Activity Summary

Ki 2 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 6.2 6.2 631.0 1
Dihydrofolate reductase
CHEMBL1809
 Ki 6.02 6.02 955.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 630.96 nM 6.2 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569
Dihydrofolate reductase Ki = 954.99 nM 6.02 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487

Literature References

PubMed DOI Target Context # Activities
6796688 10.1021/jm00144a010 Lacticaseibacillus casei 2
3934385 10.1021/jm00150a026 Escherichia coli 2
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6796688 10.1021/jm00144a010 Dihydrofolate reductase 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1
7057421 10.1021/jm00344a013 L5178Y 1
3934385 10.1021/jm00150a026 Dihydrofolate reductase type 1 1
6420569 10.1021/jm00368a006 Dihydrofolate reductase 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine