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Compound Detail

CHEMBL264386

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COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264386
Phase Preclinical
Structure Type MOL
InChI Key OGVIBBZMKHYOMI-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.14
ALogP
7
HBA
2
HBD
103.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O
MW 324.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.87

Activity Summary

IC50 9 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.14 8.14 7.3 3
Dihydrofolate reductase
CHEMBL2363
 IC50 7.89 7.89 13.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 7.46 7.46 35.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.3 nM 8.14 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.3 nM 8.14 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.295 nM 8.14 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 13.0 nM 7.89 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 13.0 nM 7.89 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 13.0 nM 7.89 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 35.0 nM 7.46 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) 10395486
Dihydrofolate reductase IC50 = 35.0 nM 7.46 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 35.0 nM 7.46 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
10395486 10.1021/jm990079m Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
10395486 10.1021/jm990079m Bifunctional dihydrofolate reductase-thymidylate synthase 1
10395486 10.1021/jm990079m Dihydrofolate reductase; P. carinii vs rat 1
10395486 10.1021/jm990079m Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine