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Compound Detail

CHEMBL278110

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CN(Cc1coc2nc(N)nc(N)c12)c1cc(Cl)c(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278110
Phase Preclinical
Structure Type MOL
InChI Key DVXJBULZBVBIFK-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

372.6
MW (Da)
3.98
ALogP
6
HBA
2
HBD
94.2
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 C14H12Cl3N5O
MW 372.64
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.86

Activity Summary

IC50 13 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.67 4.67 21379.6 5
Dihydrofolate reductase
CHEMBL2363
 IC50 4.46 4.46 34300.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 21500.0 nM 4.67 Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii 9548816
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 21500.0 nM 4.67 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 21478.3 nM 4.67 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 21500.0 nM 4.67 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 21379.62 nM 4.67 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 34300.0 nM 4.46 Inhibitory activity against dihydrofolate reductase from rat liver 9548816
Dihydrofolate reductase IC50 = 34300.0 nM 4.46 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 34300.46 nM 4.46 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 34300.0 nM 4.46 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 34673.69 nM 4.46 Inhibition of rat liver DHFR by spectrophotometric assay 20117005

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9548816 10.1021/jm970537w 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
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 2
9548816 10.1021/jm970537w Bifunctional dihydrofolate reductase-thymidylate synthase 1
9548816 10.1021/jm970537w Dihydrofolate reductase; P. carinii vs rat 1
9548816 10.1021/jm970537w Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine