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Compound Detail

CHEMBL55764

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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55764
Phase Preclinical
Structure Type MOL
InChI Key QKBISNUGIKKCIM-QVIHXGFCSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

468.0
MW (Da)
4.59
ALogP
8
HBA
2
HBD
132.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClN7O2
MW 467.96
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.60

Activity Summary

IC50 7 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 IC50 6.77 6.77 170.0 1
Dihydrofolate reductase
CHEMBL2364669
 IC50 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 IC50 6.77 6.77 170.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.16 6.16 690.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 4.71 4.71 19400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 170.0 nM 6.77 Inhibition of dihydrofolate reductase DHFR in Pneumocystis carinii. 11472209
Dihydrofolate reductase IC50 = 170.0 nM 6.77 In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... 9191966
Dihydrofolate reductase IC50 = 170.0 nM 6.77 In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase. 11754594
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 690.0 nM 6.16 Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii. 11472209
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 690.0 nM 6.16 Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase 9191966
Dihydrofolate reductase IC50 = 19400.0 nM 4.71 Inhibitory activity against dihydrofolate reductase DHFR in rat liver 11472209
Dihydrofolate reductase IC50 = 19400.0 nM 4.71 In vitro inhibitory concentration against rat liver dihydrofolate reductase 9191966

Literature References

PubMed DOI Target Context # Activities
9191966 10.1021/jm970050n Dihydrofolate reductase 2
11754594 10.1021/jm010407u 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 Rattus norvegicus 1
9191966 10.1021/jm970050n Bifunctional dihydrofolate reductase-thymidylate synthase 1
9191966 10.1021/jm970050n Dihydrofolate reductase; P. carinii vs rat 1
15115391 10.1021/jm030599o Dihydrofolate reductase 1
15115391 10.1021/jm030599o Unchecked 1

Data from ChEMBL 36 via Core Engine