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Compound Detail

CHEMBL57582

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CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57582
Phase Preclinical
Structure Type MOL
InChI Key FWGBYLOVKFIONM-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.92
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4
MW 284.41
Aromatic Rings 2
Heavy Atoms 21

Activity Summary

IC50 5 meas. best 8.0
Ki 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 8.0 8.0 10.0 1
Dihydrofolate reductase
CHEMBL4888
 Ki 7.82 7.82 15.1 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL3963
 IC50 7.14 7.14 73.0 1
Dihydrofolate reductase
CHEMBL2902
 Ki 6.88 6.88 131.8 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.64 6.64 230.0 1
Dihydrofolate reductase
CHEMBL2575
 Ki 5.25 5.25 5623.4 1
Dihydrofolate reductase
CHEMBL2575
 IC50 4.48 4.48 33000.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 10.0 nM 8.0 Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherich... 3312605
Dihydrofolate reductase Ki = 15.14 nM 7.82 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 73.0 nM 7.14 Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Plasmodiu... 3312605
Dihydrofolate reductase Ki = 131.83 nM 6.88 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Dihydrofolate reductase IC50 = 230.0 nM 6.64 Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Neisseria... 3312605
Dihydrofolate reductase Ki = 5623.41 nM 5.25 Inhibitory activity against chicken liver dihydrofolate reductase 2502631
Dihydrofolate reductase IC50 = 33000.0 nM 4.48 Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from chicken l... 3312605
Dihydrofolate reductase IC50 = 38000.0 nM 4.42 Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from rat liver 3312605

Literature References

PubMed DOI Target Context # Activities
3312605 10.1021/jm00394a012 Dihydrofolate reductase 4
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
3312605 10.1021/jm00394a012 Salmonella 1
2502631 10.1021/jm00128a035 No relevant target 1
3312605 10.1021/jm00394a012 No relevant target 1
3312605 10.1021/jm00394a012 ADMET 1
3312605 10.1021/jm00394a012 Proteus vulgaris 1
3312605 10.1021/jm00394a012 Klebsiella aerogenes 1
3312605 10.1021/jm00394a012 Shigella flexneri 1
3312605 10.1021/jm00394a012 Escherichia coli 1
11495588 10.1021/jm000226c Dihydrofolate reductase 1
3312605 10.1021/jm00394a012 Klebsiella pneumoniae 1
3312605 10.1021/jm00394a012 Staphylococcus aureus 1
3312605 10.1021/jm00394a012 Bifunctional dihydrofolate reductase-thymidylate synthase 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
1899453 10.1021/jm00105a008 Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 No relevant target 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine