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Compound Detail

CHEMBL123984

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COc1cccc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123984
Phase Preclinical
Structure Type MOL
InChI Key RKFQENIRKKUKNW-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 -0.78

Activity Summary

IC50 10 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2057
 IC50 6.67 6.67 213.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.01 6.01 970.0 1
Dihydrofolate reductase
CHEMBL5457
 IC50 5.86 5.86 1370.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.69 5.69 2041.7 3
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.32 5.32 4760.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 4.22 4.22 60200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 213.0 nM 6.67 Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia c... 29691153
Dihydrofolate reductase IC50 = 970.0 nM 6.01 Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami ... 29691153
Dihydrofolate reductase IC50 = 1370.0 nM 5.86 Inhibitory concentration against Dihydrofolate reductase from Mycobacterium aviu... 15214795
Dihydrofolate reductase IC50 = 2060.0 nM 5.69 Inhibitory concentration against Dihydrofolate reductase from rat liver 15214795
Dihydrofolate reductase IC50 = 2060.0 nM 5.69 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 2041.74 nM 5.69 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 4760.0 nM 5.32 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 15214795
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 4760.0 nM 5.32 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 4786.3 nM 5.32 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 60200.0 nM 4.22 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 Dihydrofolate reductase 2
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 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