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Compound Detail

CHEMBL37334

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

Basic Information

ChEMBL ID CHEMBL37334
Phase Preclinical
Structure Type MOL
InChI Key ZXBPOEANGCIFEL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
1.85
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.54
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 C18H20N4O3
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.09

Activity Summary

IC50 8 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 8.11 8.11 7.8 2
Dihydrofolate reductase
CHEMBL1926
 IC50 7.55 7.55 28.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.5 7.5 32.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 5.66 5.66 2200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 7.8 nM 8.11 Inhibitory concentration against Mycobacterium avium dihydrofolate reductase 15026078
Dihydrofolate reductase IC50 = 7.8 nM 8.11 Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium 12699390
Dihydrofolate reductase IC50 = 28.0 nM 7.55 Inhibitory concentration against Pneumocystis carinii dihydrofolate reductase 15026078
Dihydrofolate reductase IC50 = 28.0 nM 7.55 Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii 12699390
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32.0 nM 7.5 Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase 15026078
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32.0 nM 7.5 Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... 12699390
Dihydrofolate reductase IC50 = 2200.0 nM 5.66 Inhibitory activity against rat dihydrofolate reductase 15026078
Dihydrofolate reductase IC50 = 2200.0 nM 5.66 Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver 12699390

Literature References

PubMed DOI Target Context # Activities
14998335 10.1021/jm030438k Mycobacterium avium 8
15026078 10.1016/j.bmcl.2003.12.103 Dihydrofolate reductase 3
15026078 10.1016/j.bmcl.2003.12.103 Unchecked 3
12699390 10.1021/jm020466n Dihydrofolate reductase 3
15026078 10.1016/j.bmcl.2003.12.103 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