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Compound Detail

CHEMBL23297

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Nc1nc(N)c2c(CNc3ccc(Oc4ccccc4)cc3)coc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23297
Phase Preclinical
Structure Type MOL
InChI Key MOYSYRUJUOJUNH-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.79
ALogP
7
HBA
3
HBD
112.2
PSA (Ų)
0.50
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 C19H17N5O2
MW 347.38
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.75

Activity Summary

IC50 12 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 IC50 5.09 5.09 8100.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 4.79 4.79 16199.4 4
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.49 4.49 32359.4 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 8100.0 nM 5.09 Inhibitory activity against dihydrofolate reductase from pneumocystis carinii 9548816
Dihydrofolate reductase IC50 = 8100.0 nM 5.09 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 8100.28 nM 5.09 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 16200.0 nM 4.79 Inhibitory activity against dihydrofolate reductase from rat liver 9548816
Dihydrofolate reductase IC50 = 16200.0 nM 4.79 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 16199.44 nM 4.79 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 16200.0 nM 4.79 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32400.0 nM 4.49 Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii 9548816
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32400.0 nM 4.49 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32359.37 nM 4.49 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32400.0 nM 4.49 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32359.37 nM 4.49 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9548816 10.1021/jm970537w Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 2
9548816 10.1021/jm970537w Bifunctional dihydrofolate reductase-thymidylate synthase 1
9548816 10.1021/jm970537w Dihydrofolate reductase; P. carinii vs rat 1
9548816 10.1021/jm970537w Dihydrofolate reductase; T. gondii vs rat 1
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine