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Compound Detail

CHEMBL283311

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Nc1nc(N)c2c(CSc3ccc4ccccc4c3)coc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283311
Phase Preclinical
Structure Type MOL
InChI Key YGXJSXPQWMYNEJ-UHFFFAOYSA-N
3
Targets
16
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.83
ALogP
6
HBA
2
HBD
91.0
PSA (Ų)
0.56
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 C17H14N4OS
MW 322.39
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.81

Activity Summary

IC50 16 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 IC50 6.19 6.19 650.0 4
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.94 4.865 11481.5 6
Dihydrofolate reductase
CHEMBL2363
 IC50 4.91 4.91 12299.9 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 650.0 nM 6.19 Inhibitory activity against dihydrofolate reductase from pneumocystis carinii 9548816
Dihydrofolate reductase IC50 = 650.0 nM 6.19 Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis ca... 15214795
Dihydrofolate reductase IC50 = 650.0 nM 6.19 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 650.13 nM 6.19 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11600.0 nM 4.94 Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii 9548816
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11600.0 nM 4.94 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 15214795
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11600.0 nM 4.94 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11600.0 nM 4.94 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11481.54 nM 4.94 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 12300.0 nM 4.91 Inhibitory activity against dihydrofolate reductase from rat liver 9548816
Dihydrofolate reductase IC50 = 12300.0 nM 4.91 Inhibitory concentration against Dihydrofolate reductase from rat liver 15214795
Dihydrofolate reductase IC50 = 12300.0 nM 4.91 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 12299.86 nM 4.91 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 12300.0 nM 4.91 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 12302.69 nM 4.91 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32359.37 nM 4.49 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9548816 10.1021/jm970537w Dihydrofolate reductase 2
15214795 10.1021/jm0306327 Dihydrofolate reductase 2
15214795 10.1021/jm0306327 Unchecked 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
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 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
15214795 10.1021/jm0306327 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine