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

CHEMBL418293

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
COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C(F)=C2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418293
Phase Preclinical
Structure Type MOL
InChI Key HKVFBDOFZVZRHQ-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.09
ALogP
6
HBA
3
HBD
99.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F2N5O
MW 361.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.02

Activity Summary

IC50 2 meas. best 8.7
Ki 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 10.0 10.0 0.1 1
Dihydrofolate reductase type 1
CHEMBL2627
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.1 nM 10.0 Apparent binding affinity of compound in Escherichia coli DHFR 2666668
Dihydrofolate reductase type 1 IC50 = 2.0 nM 8.7 Inhibitory activity against Dihydrofolate reductase in Escherichia coli 2666668

Literature References

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

Data from ChEMBL 36 via Core Engine