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Compound Detail

CHEMBL120826

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Nc1nc(N)c2c(n1)CCC(CN1CCc3ccccc31)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120826
Phase Preclinical
Structure Type MOL
InChI Key QRPGXVPQNGORLI-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
1.81
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N5
MW 295.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.59

Activity Summary

IC50 9 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.57 7.57 27.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.8 6.8 160.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.68 6.68 210.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 27.0 nM 7.57 Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxopla... 7658454
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 27.0 nM 7.57 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 27.0 nM 7.57 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 160.0 nM 6.8 Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat 7658454
Dihydrofolate reductase IC50 = 160.0 nM 6.8 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 159.99 nM 6.8 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 210.0 nM 6.68 Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumoc... 7658454
Dihydrofolate reductase IC50 = 210.0 nM 6.68 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 209.99 nM 6.68 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