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

CHEMBL81119

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
Cc1c(CNc2ccccc2Cl)cnc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81119
Phase Preclinical
Structure Type MOL
InChI Key KJZRLZPNYSLYNT-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

314.8
MW (Da)
2.76
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.69
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 C15H15ClN6
MW 314.78
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.21

Activity Summary

IC50 12 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 9.04 9.04 0.9 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.15 8.15 7.1 3
Dihydrofolate reductase
CHEMBL1926
 IC50 7.33 7.33 47.0 3
Toxoplasma gondii
CHEMBL612888
 IC50 7.24 7.24 58.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 7.06 7.0567 88.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 0.91 nM 9.04 Antimycobacterial activity against Mycobacterium avium complex dihydrofolate red... 11754578
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.1 nM 8.15 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.1 nM 8.15 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.096 nM 8.15 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 47.0 nM 7.33 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) 10395486
Dihydrofolate reductase IC50 = 47.0 nM 7.33 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 46.99 nM 7.33 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Toxoplasma gondii IC50 = 58.0 nM 7.24 Inhibitory concentration of cell growth from Toxoplasma gondii 10395486
Dihydrofolate reductase IC50 = 88.0 nM 7.06 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 88.0 nM 7.06 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 88.1 nM 7.05 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 120.0 nM 6.92 Antimycobacterial activity against human dihydrofolate reductase (hDHFR) 11754578

Literature References

PubMed DOI Target Context # Activities
11754578 10.1021/jm010360c Dihydrofolate reductase 4
15743188 10.1021/jm040153n Dihydrofolate reductase 4
10395486 10.1021/jm990079m Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
10395486 10.1021/jm990079m Bifunctional dihydrofolate reductase-thymidylate synthase 1
10395486 10.1021/jm990079m Dihydrofolate reductase; P. carinii vs rat 1
10395486 10.1021/jm990079m Dihydrofolate reductase; T. gondii vs rat 1
10395486 10.1021/jm990079m Toxoplasma gondii 1
10395486 10.1021/jm990079m Unchecked 1
10395486 10.1021/jm990079m ADMET 1

Data from ChEMBL 36 via Core Engine