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Compound Detail

CHEMBL35080

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COc1ccc(C#CCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35080
Phase Preclinical
Structure Type MOL
InChI Key QSXKRKHRVCAWRP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
2.37
ALogP
7
HBA
3
HBD
133.6
PSA (Ų)
0.53
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 C22H20N4O4
MW 404.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

IC50 8 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 7.24 7.24 57.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.8 5.8 1600.0 2
Dihydrofolate reductase
CHEMBL1926
 IC50 5.25 5.25 5600.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 4.85 4.85 14000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 57.0 nM 7.24 Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium 14998335
Dihydrofolate reductase IC50 = 57.0 nM 7.24 Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium 12699390
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1600.0 nM 5.8 Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii 14998335
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1600.0 nM 5.8 Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... 12699390
Dihydrofolate reductase IC50 = 5600.0 nM 5.25 Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis ... 14998335
Dihydrofolate reductase IC50 = 5600.0 nM 5.25 Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii 12699390
Dihydrofolate reductase IC50 = 14000.0 nM 4.85 Inhibitory concentration against dihydrofolate reductase of rat liver 14998335
Dihydrofolate reductase IC50 = 14000.0 nM 4.85 Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver 12699390

Literature References

PubMed DOI Target Context # Activities
14998335 10.1021/jm030438k Dihydrofolate reductase 6
14998335 10.1021/jm030438k Mycobacterium avium 5
12699390 10.1021/jm020466n Dihydrofolate reductase 3
14998335 10.1021/jm030438k Bifunctional dihydrofolate reductase-thymidylate synthase 1
12699390 10.1021/jm020466n Bifunctional dihydrofolate reductase-thymidylate synthase 1
12699390 10.1021/jm020466n Dihydrofolate reductase; P. carinii vs rat 1
12699390 10.1021/jm020466n Dihydrofolate reductase; T. gondii vs rat 1
12699390 10.1021/jm020466n Unchecked 1

Data from ChEMBL 36 via Core Engine