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Compound Detail

CHEMBL331986

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COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331986
Phase Preclinical
Structure Type MOL
InChI Key IFIQXNYLZYPKJD-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.60
ALogP
7
HBA
3
HBD
112.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5O2S
MW 331.40
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.49

Activity Summary

IC50 14 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.77 6.77 170.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 5.11 5.11 7762.5 4
Dihydrofolate reductase
CHEMBL1926
 IC50 4.84 4.84 14600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 100.0 nM 7.0 Inhibitory concentration against Dihydrofolate reductase from Mycobacterium aviu... 15214795
Unchecked IC50 = 100.0 nM 7.0 Inhibition of Mycobacterium avium DHFR using dihydrofolic acid substrate and NAD... 18605720
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 170.0 nM 6.77 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 15214795
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 170.0 nM 6.77 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 7800.0 nM 5.11 Inhibitory concentration against Dihydrofolate reductase from rat liver 15214795
Dihydrofolate reductase IC50 = 7800.0 nM 5.11 Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofacto... 18605720
Dihydrofolate reductase IC50 = 7800.0 nM 5.11 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 7762.47 nM 5.11 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 14600.0 nM 4.84 Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis ca... 15214795
Dihydrofolate reductase IC50 = 14600.0 nM 4.84 Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NA... 18605720

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
18605720 10.1021/jm800244v Unchecked 3
18605720 10.1021/jm800244v Dihydrofolate reductase 2
20117005 10.1016/j.bmc.2009.12.066 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 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine