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Compound Detail

CHEMBL121319

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Nc1nc(N)c2c(n1)CCC(CNc1cc(Cl)ccc1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121319
Phase Preclinical
Structure Type MOL
InChI Key GVCZCLCMHNPXEZ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

338.2
MW (Da)
3.16
ALogP
5
HBA
3
HBD
89.8
PSA (Ų)
0.80
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 C15H17Cl2N5
MW 338.24
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.91

Activity Summary

IC50 9 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.01 7.01 97.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.62 6.62 240.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.39 6.39 410.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 97.0 nM 7.01 Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxopla... 7658454
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 97.0 nM 7.01 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 97.01 nM 7.01 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 240.0 nM 6.62 Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat 7658454
Dihydrofolate reductase IC50 = 240.0 nM 6.62 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 239.99 nM 6.62 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 410.0 nM 6.39 Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumoc... 7658454
Dihydrofolate reductase IC50 = 410.0 nM 6.39 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 410.02 nM 6.39 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
7658454 10.1021/jm00018a027 Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
7658454 10.1021/jm00018a027 Bifunctional dihydrofolate reductase-thymidylate synthase 1
7658454 10.1021/jm00018a027 Dihydrofolate reductase; P. carinii vs rat 1
7658454 10.1021/jm00018a027 Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine