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Compound Detail

CHEMBL331314

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COc1ccccc1Sc1[nH]c2nc(N)nc(N)c2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331314
Phase Preclinical
Structure Type MOL
InChI Key WRYKYFPFYKSJNN-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.59
ALogP
6
HBA
3
HBD
102.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N5OS
MW 301.38
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.64

Activity Summary

IC50 10 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2057
 IC50 6.75 6.75 177.0 1
Dihydrofolate reductase
CHEMBL5457
 IC50 6.52 6.52 300.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.21 6.21 624.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.99 5.99 1020.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 5.63 5.63 2320.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 177.0 nM 6.75 Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia c... 29691153
Dihydrofolate reductase IC50 = 300.0 nM 6.52 Inhibitory concentration against Dihydrofolate reductase from Mycobacterium aviu... 15214795
Dihydrofolate reductase IC50 = 624.0 nM 6.21 Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami ... 29691153
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1020.0 nM 5.99 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 15214795
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1020.0 nM 5.99 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1023.29 nM 5.99 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 2320.0 nM 5.63 Inhibitory concentration against Dihydrofolate reductase from rat liver 15214795
Dihydrofolate reductase IC50 = 2320.0 nM 5.63 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 2344.23 nM 5.63 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 22000.0 nM 4.66 Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis ca... 15214795

Literature References

PubMed DOI Target Context # Activities
15214795 10.1021/jm0306327 Dihydrofolate reductase 3
15214795 10.1021/jm0306327 Unchecked 3
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 2
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 2
29691153 10.1016/j.bmc.2018.04.032 Dihydrofolate reductase 2
15214795 10.1021/jm0306327 Bifunctional dihydrofolate reductase-thymidylate synthase 1
29691153 10.1016/j.bmc.2018.04.032 Unchecked 1

Data from ChEMBL 36 via Core Engine