Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL34823

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(C#CCCC(=O)O)cc1Cc1cnc(N)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34823
Phase Preclinical
Structure Type MOL
InChI Key RKBUSYPOXPLLLR-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.46
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O3
MW 326.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.07

Activity Summary

IC50 8 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 8.36 8.3 4.4 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.01 7.01 97.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 6.89 6.89 130.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.4 5.4 4000.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 5.3 4.91 5000.0 2
Dihydrofolate reductase
CHEMBL2902
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 4.4 nM 8.36 Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium 12699390
Dihydrofolate reductase IC50 = 5.8 nM 8.24 Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductas... 15115391
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 97.0 nM 7.01 Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... 12699390
Dihydrofolate reductase IC50 = 130.0 nM 6.89 Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii 12699390
Dihydrofolate reductase IC50 = 4000.0 nM 5.4 Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver 12699390
Dihydrofolate reductase IC50 = 5000.0 nM 5.3 Inhibitory concentration against dihydrofolate reductace enzyme of Cryptosporidi... 14998335
Dihydrofolate reductase IC50 = 30000.0 nM 4.52 Inhibitory concentration against dihydrofolate reductace enzyme of Cryptosporidi... 14998335
Dihydrofolate reductase IC50 = 90000.0 nM 4.05 Inhibitory concentration against dihydrofolate reductace enzyme of humans 14998335

Literature References

PubMed DOI Target Context # Activities
14998335 10.1021/jm030438k Mycobacterium avium 8
14998335 10.1021/jm030438k Dihydrofolate reductase 3
12699390 10.1021/jm020466n Dihydrofolate reductase 3
14998335 10.1021/jm030438k Unchecked 1
15115391 10.1021/jm030599o Dihydrofolate reductase 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