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Compound Detail

CHEMBL34293

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COc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34293
Phase Preclinical
Structure Type MOL
InChI Key PTAXYASOBQJNTL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.34
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.60
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 C21H18N4O3
MW 374.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.30

Activity Summary

IC50 8 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 8.43 8.43 3.7 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.47 6.47 340.0 2
Dihydrofolate reductase
CHEMBL1926
 IC50 5.89 5.89 1300.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 5.09 5.09 8200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 3.7 nM 8.43 Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium 14998335
Dihydrofolate reductase IC50 = 3.7 nM 8.43 Inhibitory concentration against Mycobacterium avium dihydrofolate reductase 15026078
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 340.0 nM 6.47 Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii 14998335
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 340.0 nM 6.47 Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase 15026078
Dihydrofolate reductase IC50 = 1300.0 nM 5.89 Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis ... 14998335
Dihydrofolate reductase IC50 = 1300.0 nM 5.89 Inhibitory concentration against Pneumocystis carinii dihydrofolate reductase 15026078
Dihydrofolate reductase IC50 = 8200.0 nM 5.09 Inhibitory concentration against dihydrofolate reductase of rat liver 14998335
Dihydrofolate reductase IC50 = 8200.0 nM 5.09 Inhibitory activity against rat dihydrofolate reductase 15026078

Literature References

PubMed DOI Target Context # Activities
14998335 10.1021/jm030438k Dihydrofolate reductase 6
14998335 10.1021/jm030438k Mycobacterium avium 5
15026078 10.1016/j.bmcl.2003.12.103 Dihydrofolate reductase 3
15026078 10.1016/j.bmcl.2003.12.103 Unchecked 3
14998335 10.1021/jm030438k Bifunctional dihydrofolate reductase-thymidylate synthase 1
15026078 10.1016/j.bmcl.2003.12.103 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine