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

CHEMBL24430

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
CCc1cc(Cc2cnc(N)nc2N)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24430
Phase Preclinical
Structure Type MOL
InChI Key AIPVYGGMAUSRLT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
1.81
ALogP
5
HBA
3
HBD
98.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N4O
MW 258.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.10

Activity Summary

IC50 3 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 7.72 7.72 19.0 1
Dihydrofolate reductase
CHEMBL3565
 IC50 6.46 6.46 350.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 19.0 nM 7.72 Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli 3100802
Dihydrofolate reductase IC50 = 350.0 nM 6.46 Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrho... 3100802
Dihydrofolate reductase IC50 = 39000.0 nM 4.41 Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver 3100802

Literature References

PubMed DOI Target Context # Activities
3100802 10.1021/jm00385a017 Dihydrofolate reductase 3
3121854 10.1021/jm00396a018 Staphylococcus aureus 1
3121854 10.1021/jm00396a018 Mycolicibacterium smegmatis 1
3121854 10.1021/jm00396a018 Shigella flexneri 1
3121854 10.1021/jm00396a018 Escherichia coli 1
3121854 10.1021/jm00396a018 Serratia marcescens 1
3121854 10.1021/jm00396a018 Klebsiella pneumoniae 1
3121854 10.1021/jm00396a018 Klebsiella aerogenes 1
3121854 10.1021/jm00396a018 Proteus vulgaris 1

Data from ChEMBL 36 via Core Engine