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Compound Detail

CHEMBL29773

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CCc1nc(N)nc(N)c1-c1cccc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29773
Phase Preclinical
Structure Type MOL
InChI Key BCMQURZZONLYKB-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
1.88
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.86
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 C13H16N4O
MW 244.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.70

Activity Summary

IC50 4 meas. best 9.7
Ki 4 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.7 9.065 0.2 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.97 8.0275 1.1 4
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 IC50 8.03 7.585 9.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.2 nM 9.7 In vitro inhibition of Plasmodium falciparum HB3 (S108N) culture 9554869
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1.07 nM 8.97 Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasm... 9554869
Plasmodium falciparum IC50 = 3.7 nM 8.43 In vitro inhibition of Plasmodium falciparum K1 (S108N + C59R) culture 9554869
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 9.3 nM 8.03 Inhibitory activity against recombinant wild type (WT) Plasmodium falciparum DHF... 9554869
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 14.0 nM 7.85 Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium... 9554869
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 14.0 nM 7.85 Inhibitory activity against mutant Plasmodium falciparum DHFR-TS 9554869
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 36.0 nM 7.44 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 73.0 nM 7.14 Inhibitory activity against mutant Plasmodium falciparum DHFR-TS 9554869

Literature References

PubMed DOI Target Context # Activities
9554869 10.1021/jm970845u Bifunctional dihydrofolate reductase-thymidylate synthase 5
9554869 10.1021/jm970845u Plasmodium falciparum 2
9554869 10.1021/jm970845u Unchecked 1
15293997 10.1021/jm040769c Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine