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Compound Detail

CHEMBL23746

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CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23746
Phase Preclinical
Structure Type MOL
InChI Key WDRBPLXHBTYNRP-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
2.84
ALogP
5
HBA
3
HBD
98.0
PSA (Ų)
0.76
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 0.30

Activity Summary

IC50 7 meas. best 8.24
Ki 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 8.77 8.77 1.7 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL3963
 IC50 8.24 8.24 5.7 1
Dihydrofolate reductase
CHEMBL1809
 IC50 8.15 8.15 7.0 2
Dihydrofolate reductase
CHEMBL3565
 IC50 7.7 7.7 20.0 1
Dihydrofolate reductase
CHEMBL4012
 IC50 7.7 7.7 20.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.7 5.7 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 1.7 nM 8.77 Antibacterial activity against Escherichia coli DHFR 2754716
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 5.7 nM 8.24 Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei 3100802
Dihydrofolate reductase IC50 = 7.0 nM 8.15 In vitro inhibition of Escherichia coli dihydrofolate reductase. 2754716
Dihydrofolate reductase IC50 = 7.0 nM 8.15 Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli 3100802
Dihydrofolate reductase IC50 = 20.0 nM 7.7 In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae 2754716
Dihydrofolate reductase IC50 = 20.0 nM 7.7 Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrho... 3100802
Dihydrofolate reductase IC50 = 2000.0 nM 5.7 In vitro inhibition of rat liver dihydrofolate reductase. 2754716
Dihydrofolate reductase IC50 = 2000.0 nM 5.7 Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver 3100802

Literature References

PubMed DOI Target Context # Activities
2754716 10.1021/jm00128a043 Dihydrofolate reductase 4
3100802 10.1021/jm00385a017 Dihydrofolate reductase 3
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
3100802 10.1021/jm00385a017 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine