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Compound Detail

CHEMBL278013

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CN(Cc1c[nH]c2nc(N)nc(N)c12)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278013
Phase Preclinical
Structure Type MOL
InChI Key DEJUCXRVXKXTCH-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

337.2
MW (Da)
3.07
ALogP
5
HBA
3
HBD
96.8
PSA (Ų)
0.68
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 C14H14Cl2N6
MW 337.21
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.25

Activity Summary

IC50 12 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.0 6.0 1000.0 5
Dihydrofolate reductase
CHEMBL2363
 IC50 5.52 5.52 2999.2 4
Dihydrofolate reductase
CHEMBL1926
 IC50 4.55 4.55 28300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1000.0 nM 6.0 Inhibition against Dihydrofolate reductase in Toxoplasma gondii 9089339
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1000.0 nM 6.0 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1000.0 nM 6.0 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1000.0 nM 6.0 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1000.0 nM 6.0 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 3000.0 nM 5.52 Inhibition against Dihydrofolate reductase in rat liver 9089339
Dihydrofolate reductase IC50 = 3000.0 nM 5.52 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2999.16 nM 5.52 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3000.0 nM 5.52 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 28300.0 nM 4.55 Inhibition against Dihydrofolate reductase in Pneumocystis carinii 9089339
Dihydrofolate reductase IC50 = 28300.0 nM 4.55 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 28313.92 nM 4.55 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9089339 10.1021/jm960717q Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 2
9089339 10.1021/jm960717q Bifunctional dihydrofolate reductase-thymidylate synthase 1
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine