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Compound Detail

CHEMBL288350

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COc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288350
Phase Preclinical
Structure Type MOL
InChI Key PFSOPZHDFBSZSZ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.82
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N4O3
MW 358.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.24

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.52 7.52 30.0 2
Dihydrofolate reductase
CHEMBL5457
 IC50 7.05 7.05 89.0 2
Dihydrofolate reductase
CHEMBL1926
 IC50 6.28 6.28 530.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 5.34 5.34 4600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30.0 nM 7.52 Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii 14998335
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30.0 nM 7.52 Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... 12699390
Dihydrofolate reductase IC50 = 89.0 nM 7.05 Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium 14998335
Dihydrofolate reductase IC50 = 89.0 nM 7.05 Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium 12699390
Dihydrofolate reductase IC50 = 530.0 nM 6.28 Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis ... 14998335
Dihydrofolate reductase IC50 = 530.0 nM 6.28 Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii 12699390
Dihydrofolate reductase IC50 = 4600.0 nM 5.34 Inhibitory concentration against dihydrofolate reductase of rat liver 14998335
Dihydrofolate reductase IC50 = 4600.0 nM 5.34 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