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Compound Detail

CHEMBL49246

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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49246
Phase Preclinical
Structure Type MOL
InChI Key WFFVOYIYKQPAFS-QZQOTICOSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

319.8
MW (Da)
3.08
ALogP
6
HBA
2
HBD
105.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18ClN7
MW 319.80
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.04

Activity Summary

IC50 7 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.51 6.51 310.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.55 5.55 2800.0 1
Unchecked
CHEMBL612545
 IC50 5.55 5.55 2800.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.72 4.72 18900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 310.0 nM 6.51 Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii. 11472209
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 310.0 nM 6.51 Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase 9191966
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 310.0 nM 6.51 Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... 12699390
Unchecked IC50 = 2800.0 nM 5.55 Inhibition of dihydrofolate reductase DHFR in Pneumocystis carinii. 11472209
Dihydrofolate reductase IC50 = 2800.0 nM 5.55 In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... 9191966
Dihydrofolate reductase IC50 = 18900.0 nM 4.72 Inhibitory activity against dihydrofolate reductase DHFR in rat liver 11472209
Dihydrofolate reductase IC50 = 18900.0 nM 4.72 In vitro inhibitory concentration against rat liver dihydrofolate reductase 9191966

Literature References

PubMed DOI Target Context # Activities
9191966 10.1021/jm970050n Dihydrofolate reductase 2
11472209 10.1021/jm0108698 Unchecked 1
11472209 10.1021/jm0108698 Dihydrofolate reductase 1
11472209 10.1021/jm0108698 Bifunctional dihydrofolate reductase-thymidylate synthase 1
11472209 10.1021/jm0108698 Dihydrofolate reductase; P. carinii vs rat 1
11472209 10.1021/jm0108698 Dihydrofolate reductase; T. gondii vs rat 1
9191966 10.1021/jm970050n Bifunctional dihydrofolate reductase-thymidylate synthase 1
9191966 10.1021/jm970050n Dihydrofolate reductase; P. carinii vs rat 1
9191966 10.1021/jm970050n Unchecked 1
12699390 10.1021/jm020466n Bifunctional dihydrofolate reductase-thymidylate synthase 1
12699390 10.1021/jm020466n Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine