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

CHEMBL140940

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
CN(c1ccccc1)c1ccc2nc(N)nc(N)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140940
Phase Preclinical
Structure Type MOL
InChI Key DCDJNQRXMBHXRY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
1.96
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N6
MW 266.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.86

Activity Summary

IC50 5 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 8.89 8.89 1.3 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 IC50 7.02 7.02 96.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 7.0 7.0 99.5 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.03 6.03 942.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 1.3 nM 8.89 Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver 9804692
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2.2 nM 8.66 Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondi... 9804692
Unchecked IC50 = 96.0 nM 7.02 Inhibition of Pneumocystis jirovecii DHFR expressed in Escherichia coli Rosetta-... 31176699
Dihydrofolate reductase IC50 = 99.5 nM 7.0 Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis car... 9804692
Dihydrofolate reductase IC50 = 942.0 nM 6.03 Inhibition of recombinant human DHFR assessed as reduction in consumption of NAD... 31176699

Literature References

PubMed DOI Target Context # Activities
9804692 10.1021/jm980206z HCT-116 2
9804692 10.1021/jm980206z OVCAR-8 2
9804692 10.1021/jm980206z IGROV-1 2
9804692 10.1021/jm980206z SK-MEL-5 2
9804692 10.1021/jm980206z NCI/ADR-RES 2
9804692 10.1021/jm980206z MDA-MB-435 2
9804692 10.1021/jm980206z MDA-N 2
9804692 10.1021/jm980206z SF-295 2
9804692 10.1021/jm980206z HCT-15 2
9804692 10.1021/jm980206z Dihydrofolate reductase 2
9804692 10.1021/jm980206z NCI-H460 2
31176699 10.1016/j.bmcl.2019.06.004 Unchecked 2
9804692 10.1021/jm980206z A549 2
9804692 10.1021/jm980206z RPMI-8226 2
9804692 10.1021/jm980206z NCI-H522 1
9804692 10.1021/jm980206z KM12 1
9804692 10.1021/jm980206z SF-268 1
9804692 10.1021/jm980206z NCI-H23 1
9804692 10.1021/jm980206z SR 1
31176699 10.1016/j.bmcl.2019.06.004 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine