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

CHEMBL60827

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
CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)c1cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60827
Phase Preclinical
Structure Type MOL
InChI Key PJABDBLAJSDQEX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.39
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.66
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 C20H22N6
MW 346.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.01

Activity Summary

IC50 1 meas. best 4.46
Ki 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 9.52 9.52 0.3 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.3 nM 9.52 Apparent binding affinity of compound in Escherichia coli DHFR 2666668
Dihydrofolate reductase IC50 = 35000.0 nM 4.46 Inhibitory activity against Dihydrofolate reductase in rat liver 2666668

Literature References

PubMed DOI Target Context # Activities
2666668 10.1021/jm00128a042 Dihydrofolate reductase 2
2666668 10.1021/jm00128a042 Dihydrofolate reductase type 1 1
2666668 10.1021/jm00128a042 Streptococcus pyogenes 1
2666668 10.1021/jm00128a042 Enterococcus faecalis 1
2666668 10.1021/jm00128a042 Streptococcus agalactiae 1
2666668 10.1021/jm00128a042 Staphylococcus aureus 1
2666668 10.1021/jm00128a042 Vibrio cholerae 1
2666668 10.1021/jm00128a042 Salmonella typhimurium 1
2666668 10.1021/jm00128a042 Unchecked 1
2666668 10.1021/jm00128a042 Shigella flexneri 1
2666668 10.1021/jm00128a042 Escherichia coli 1
2666668 10.1021/jm00128a042 Klebsiella pneumoniae 1
2666668 10.1021/jm00128a042 Klebsiella aerogenes 1
2666668 10.1021/jm00128a042 Proteus vulgaris 1

Data from ChEMBL 36 via Core Engine