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Compound Detail

CHEMBL21778

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CCc1nc(N)nc(N)c1-c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21778
Phase Preclinical
Structure Type MOL
InChI Key BGGIEUCLTOKUIN-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
2.18
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N4
MW 228.30
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.76

Activity Summary

Ki 8 meas. best 9.4
IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 9.4 8.1663 0.4 8
Plasmodium falciparum
CHEMBL364
 IC50 7.0 7.0 100.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 IC50 4.9 4.9 12700.0 1
Beta-N-acetyl-D-hexosaminidase-A/B
CHEMBL3038485
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 0.4 nM 9.4 Inhibition of the wild-type dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 0.4 nM 9.4 Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falcipa... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1.1 nM 8.96 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 6.9 nM 8.16 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) o... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 10.6 nM 7.97 Inhibition of the S108N mutant of dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 14.7 nM 7.83 Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 88.0 nM 7.06 Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) ... 14736247
Plasmodium falciparum IC50 = 100.0 nM 7.0 In vitro antiplasmodial activity (IC50) against Plasmodium falciparum wtTM4/8.2 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 284.0 nM 6.55 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L D... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 12700.0 nM 4.9 Antiplasmodial activity IC50 against Plasmodium falciparum K1CB1 DHFR double-mut... 11881993
Beta-N-acetyl-D-hexosaminidase-A/B IC50 = 40000.0 nM 4.4 Inhibition of human placental HexA using pNPGlcNAc substrate 25984755

Literature References

PubMed DOI Target Context # Activities
11881993 10.1021/jm010131q Bifunctional dihydrofolate reductase-thymidylate synthase 9
14736247 10.1021/jm030165t Bifunctional dihydrofolate reductase-thymidylate synthase 7
11881993 10.1021/jm010131q Plasmodium falciparum 4
25984755 10.1021/jm5017895 ADMET 2
25984755 10.1021/jm5017895 Beta-hexosaminidase subunit alpha 2
15293997 10.1021/jm040769c Bifunctional dihydrofolate reductase-thymidylate synthase 1
25984755 10.1021/jm5017895 Beta-N-acetyl-D-hexosaminidase-A/B 1

Data from ChEMBL 36 via Core Engine