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Compound Detail

CHEMBL346963

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CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346963
Phase Preclinical
Structure Type MOL
InChI Key INPCCFXNOLNBBO-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

321.9
MW (Da)
3.48
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24ClN5
MW 321.86
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.38

Activity Summary

IC50 9 meas. best 8.4
Ki 5 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 9.52 8.922 0.3 5
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 IC50 8.4 6.885 4.0 6
KB
CHEMBL398
 IC50 6.0 6.0 1000.0 1
BC
CHEMBL613535
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 0.3 nM 9.52 Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) ... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 0.8 nM 9.1 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L D... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1.0 nM 9.0 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) o... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2.7 nM 8.57 Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falcipa... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 3.8 nM 8.42 Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Pla... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 4.0 nM 8.4 In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate re... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 40.0 nM 7.4 In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate re... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 140.0 nM 6.85 In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate re... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 260.0 nM 6.58 In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate re... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 330.0 nM 6.48 In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate re... 14736247
KB IC50 = 1000.0 nM 6.0 In vitro cytotoxicity against Plasmodium falciparum infected KB cell line 14736247
BC IC50 = 1800.0 nM 5.75 In vitro cytotoxicity against Plasmodium falciparum infected BC cell line. 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2500.0 nM 5.6 In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate re... 14736247

Literature References

PubMed DOI Target Context # Activities
14736247 10.1021/jm030165t Bifunctional dihydrofolate reductase-thymidylate synthase 15
14736247 10.1021/jm030165t Vero 5
14736247 10.1021/jm030165t KB 4
14736247 10.1021/jm030165t BC 3
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine