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Compound Detail

CHEMBL283515

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Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283515
Phase Preclinical
Structure Type MOL
InChI Key VOFSSRGYMNQZKV-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
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 -0.85

Activity Summary

IC50 14 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2364669
 IC50 6.19 6.19 650.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 4.72 4.72 19000.0 3
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.72 4.72 19000.0 5
Dihydrofolate reductase
CHEMBL2363
 IC50 4.64 4.64 22908.7 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 650.0 nM 6.19 In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase. 11754594
Dihydrofolate reductase IC50 = 19000.0 nM 4.72 Inhibitory activity against dihydrofolate reductase from pneumocystis carinii 9548816
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 19000.0 nM 4.72 Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii 9548816
Dihydrofolate reductase IC50 = 19000.0 nM 4.72 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 19010.78 nM 4.72 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 19000.0 nM 4.72 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 19010.78 nM 4.72 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 19000.0 nM 4.72 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 19054.61 nM 4.72 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 23000.0 nM 4.64 Inhibitory activity against dihydrofolate reductase from rat liver 9548816
Dihydrofolate reductase IC50 = 23000.0 nM 4.64 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 22998.53 nM 4.64 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 23000.0 nM 4.64 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 22908.68 nM 4.64 Inhibition of rat liver 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
11754594 10.1021/jm010407u 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
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

Data from ChEMBL 36 via Core Engine