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Compound Detail

CHEMBL279455

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CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279455
Phase Preclinical
Structure Type MOL
InChI Key UIMWAYHYLHGYET-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
2.76
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4O
MW 300.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL3963
 IC50 8.0 8.0 10.0 1
Dihydrofolate reductase
CHEMBL1809
 IC50 7.92 7.92 12.0 2
Dihydrofolate reductase
CHEMBL202
 IC50 7.36 7.36 44.0 1
Dihydrofolate reductase
CHEMBL3565
 IC50 7.36 7.36 44.0 1
Dihydrofolate reductase
CHEMBL4012
 IC50 7.36 7.36 44.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.52 4.5067 30000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 10.0 nM 8.0 Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei 3100802
Dihydrofolate reductase IC50 = 12.0 nM 7.92 In vitro inhibition of Escherichia coli dihydrofolate reductase. 2754716
Dihydrofolate reductase IC50 = 12.0 nM 7.92 Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli 3100802
Dihydrofolate reductase IC50 = 44.0 nM 7.36 Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR) 3121854
Dihydrofolate reductase IC50 = 44.0 nM 7.36 In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae 2754716
Dihydrofolate reductase IC50 = 44.0 nM 7.36 Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrho... 3100802
Dihydrofolate reductase IC50 = 30000.0 nM 4.52 Inhibition of Rat liver Dihydrofolate reductase(DHFR) 3121854
Dihydrofolate reductase IC50 = 32000.0 nM 4.5 In vitro inhibition of rat liver dihydrofolate reductase. 2754716
Dihydrofolate reductase IC50 = 32000.0 nM 4.5 Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver 3100802

Literature References

PubMed DOI Target Context # Activities
2754716 10.1021/jm00128a043 Dihydrofolate reductase 3
3100802 10.1021/jm00385a017 Dihydrofolate reductase 3
3121854 10.1021/jm00396a018 Dihydrofolate reductase 2
3121854 10.1021/jm00396a018 Staphylococcus aureus 1
3121854 10.1021/jm00396a018 Vibrio cholerae 1
3121854 10.1021/jm00396a018 Mycolicibacterium smegmatis 1
3121854 10.1021/jm00396a018 Salmonella 1
3121854 10.1021/jm00396a018 Shigella flexneri 1
3121854 10.1021/jm00396a018 Escherichia coli 1
3121854 10.1021/jm00396a018 Serratia marcescens 1
3121854 10.1021/jm00396a018 Klebsiella pneumoniae 1
3121854 10.1021/jm00396a018 Klebsiella aerogenes 1
3121854 10.1021/jm00396a018 Proteus vulgaris 1
3121854 10.1021/jm00396a018 Neisseria gonorrhoeae 1
3100802 10.1021/jm00385a017 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine