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Compound Detail

CHEMBL23846

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Nc1nc(N)c2c(CNc3cccc4ccccc34)coc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23846
Phase Preclinical
Structure Type MOL
InChI Key WQSMNBXTJAZIED-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
3.15
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.54
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 C17H15N5O
MW 305.34
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.81

Activity Summary

IC50 13 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 4.92 4.92 12000.0 5
Dihydrofolate reductase
CHEMBL1926
 IC50 4.87 4.87 13499.0 3
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.43 4.43 36982.8 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 12000.0 nM 4.92 Inhibitory activity against dihydrofolate reductase from rat liver 9548816
Dihydrofolate reductase IC50 = 12000.0 nM 4.92 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 12000.52 nM 4.92 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 12000.0 nM 4.92 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 12022.64 nM 4.92 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 13500.0 nM 4.87 Inhibitory activity against dihydrofolate reductase from pneumocystis carinii 9548816
Dihydrofolate reductase IC50 = 13500.0 nM 4.87 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 13498.95 nM 4.87 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 37000.0 nM 4.43 Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii 9548816
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 37000.0 nM 4.43 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 36982.82 nM 4.43 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 37000.0 nM 4.43 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 37153.52 nM 4.43 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 Dihydrofolate reductase 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

Data from ChEMBL 36 via Core Engine