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Compound Detail

CHEMBL123892

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COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123892
Phase Preclinical
Structure Type MOL
InChI Key MEEJAHCUJQZESD-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
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 -0.72

Activity Summary

IC50 13 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2057
 IC50 6.6 6.6 252.0 1
Dihydrofolate reductase
CHEMBL5457
 IC50 6.22 6.22 600.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 5.85 5.85 1410.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.57 5.57 2690.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 4.5 4.5 31300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 252.0 nM 6.6 Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia c... 29691153
Dihydrofolate reductase IC50 = 600.0 nM 6.22 Inhibitory concentration against Dihydrofolate reductase from Mycobacterium aviu... 15214795
Dihydrofolate reductase IC50 = 1410.0 nM 5.85 Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami ... 29691153
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2690.0 nM 5.57 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 15214795
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2690.0 nM 5.57 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2691.53 nM 5.57 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 31300.0 nM 4.5 Inhibitory concentration against Dihydrofolate reductase from rat liver 15214795
Dihydrofolate reductase IC50 = 31300.0 nM 4.5 Inhibition of rat liver DHFR by spectrophotometric assay 20117005

Literature References

PubMed DOI Target Context # Activities
15214795 10.1021/jm0306327 Dihydrofolate reductase 3
15214795 10.1021/jm0306327 Unchecked 3
17552508 10.1021/jm070165j Dihydrofolate reductase 3
17552508 10.1021/jm070165j Unchecked 3
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
17552508 10.1021/jm070165j Bifunctional dihydrofolate reductase-thymidylate synthase 1
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 1
29691153 10.1016/j.bmc.2018.04.032 Unchecked 1

Data from ChEMBL 36 via Core Engine