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Compound Detail

CHEMBL13636

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CC1N=C(N)N=C(N)N1c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13636
Phase Preclinical
Structure Type MOL
InChI Key CXDXEQLVIUNPDR-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

237.7
MW (Da)
1.14
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.77
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 C10H12ClN5
MW 237.69
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.87

Activity Summary

Ki 7 meas. best 8.38
IC50 1 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.38 7.86 4.2 7
Plasmodium falciparum
CHEMBL364
 IC50 7.55 7.55 28.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 4.2 nM 8.38 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) o... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 9.9 nM 8.0 Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) ... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 10.2 nM 7.99 Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct... 10893311
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 10.2 nM 7.99 Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falcipa... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 14.3 nM 7.84 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L D... 14736247
Plasmodium falciparum IC50 = 28.0 nM 7.55 Inhibition of Plasmodium falciparum T9/94 mutant 10893311
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 38.7 nM 7.41 Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falci... 10893311
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 39.0 nM 7.41 Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Pla... 14736247

Literature References

PubMed DOI Target Context # Activities
14736247 10.1021/jm030165t Bifunctional dihydrofolate reductase-thymidylate synthase 9
10893311 10.1021/jm0009181 Bifunctional dihydrofolate reductase-thymidylate synthase 5
10893311 10.1021/jm0009181 Plasmodium falciparum 2
10893311 10.1021/jm0009181 Unchecked 1
12643925 10.1016/s0960-894x(03)00044-1 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine