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Compound Detail

CHEMBL142741

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COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142741
Phase Preclinical
Structure Type MOL
InChI Key RKRQAWUHVNRFPB-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
1.85
ALogP
9
HBA
2
HBD
121.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N6O3
MW 370.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.60

Activity Summary

IC50 12 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 8.05 7.335 9.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.05 8.05 9.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.62 6.62 240.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.55 6.55 280.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 9.0 nM 8.05 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 9046337
Dihydrofolate reductase IC50 = 9.0 nM 8.05 Inhibition of dihydrofolate reductase from Toxoplasma gondii. 14584957
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 9.0 nM 8.05 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 8.999 nM 8.05 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 240.0 nM 6.62 Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carin... 9046337
Dihydrofolate reductase IC50 = 240.0 nM 6.62 Inhibition of dihydrofolate reductase from pneumocystis carinii. 14584957
Dihydrofolate reductase IC50 = 240.0 nM 6.62 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 239.99 nM 6.62 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 280.0 nM 6.55 Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl) 9046337
Dihydrofolate reductase IC50 = 280.0 nM 6.55 Inhibition of dihydrofolate reductase from rat liver. 14584957
Dihydrofolate reductase IC50 = 280.0 nM 6.55 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 280.03 nM 6.55 Inhibition of rat liver dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
14584957 10.1021/jm030312n Dihydrofolate reductase 3
9046337 10.1021/jm9606913 Dihydrofolate reductase 2
14584957 10.1021/jm030312n Unchecked 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
9046337 10.1021/jm9606913 Bifunctional dihydrofolate reductase-thymidylate synthase 1
9046337 10.1021/jm9606913 Dihydrofolate reductase; P. carinii vs rat 1
9046337 10.1021/jm9606913 Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine