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Compound Detail

CHEMBL418492

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

Basic Information

ChEMBL ID CHEMBL418492
Phase Preclinical
Structure Type MOL
InChI Key QKSPBAJKZHIVAW-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.85
ALogP
6
HBA
3
HBD
99.1
PSA (Ų)
0.80
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 C18H23N5O
MW 325.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.28

Activity Summary

IC50 2 meas. best 5.89
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
CHEMBL2575
 IC50 5.89 5.89 1300.0 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 against Dihydrofolate reductase in Escherichia coli 2666668
Dihydrofolate reductase IC50 = 1300.0 nM 5.89 Inhibitory activity against Dihydrofolate reductase in chicken 2666668

Literature References

PubMed DOI Target Context # Activities
2666668 10.1021/jm00128a042 Dihydrofolate reductase 3
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