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Compound Detail

CHEMBL21357

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Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21357
Phase Preclinical
Structure Type MOL
InChI Key SNBBQZGVKQEBQT-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

234.7
MW (Da)
2.27
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11ClN4
MW 234.69
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.81

Activity Summary

Ki 4 meas. best 9.08
IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 9.08 7.9025 0.8 4
Plasmodium falciparum
CHEMBL364
 IC50 6.3 6.3 500.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 IC50 4.22 4.22 60100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 0.84 nM 9.08 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2.0 nM 8.7 Inhibition of the wild-type dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 103.7 nM 6.98 Inhibition of the S108N mutant of dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 142.0 nM 6.85 Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR) 11881993
Plasmodium falciparum IC50 = 500.0 nM 6.3 In vitro antiplasmodial activity (IC50) against Plasmodium falciparum wtTM4/8.2 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 60100.0 nM 4.22 Antiplasmodial activity IC50 against Plasmodium falciparum K1CB1 DHFR double-mut... 11881993

Literature References

PubMed DOI Target Context # Activities
11881993 10.1021/jm010131q Bifunctional dihydrofolate reductase-thymidylate synthase 9
20485427 10.1038/nature09107 Plasmodium falciparum 4
11881993 10.1021/jm010131q Plasmodium falciparum 2
15293997 10.1021/jm040769c Bifunctional dihydrofolate reductase-thymidylate synthase 1
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
25984755 10.1021/jm5017895 Beta-N-acetyl-D-hexosaminidase-A/B 1

Data from ChEMBL 36 via Core Engine