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Compound Detail

CHEMBL52947

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COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52947
Phase Preclinical
Structure Type MOL
InChI Key PIKOPKOXFNIUMO-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.82
ALogP
8
HBA
3
HBD
121.2
PSA (Ų)
0.65
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 C16H18N6O2
MW 326.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.92

Activity Summary

IC50 15 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.0 6.94 100.0 4
Dihydrofolate reductase
CHEMBL2363
 IC50 6.55 6.478 280.0 5
Cryptosporidium parvum
CHEMBL612855
 IC50 6.0 6.0 1000.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 5.85 5.5233 1400.0 3
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1
Dihydrofolate reductase
CHEMBL2576
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 100.0 nM 7.0 Concentration inhibiting Toxoplasma gondii dihydrofolate reductase 7629801
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 120.0 nM 6.92 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase. 8627607
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 120.0 nM 6.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 120.01 nM 6.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 280.0 nM 6.55 Inhibitory activity against rat liver dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 280.0 nM 6.55 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 280.03 nM 6.55 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 430.0 nM 6.37 Concentration inhibiting rat liver dihydrofolate reductase. 7629801
Dihydrofolate reductase IC50 = 430.0 nM 6.37 Inhibition of rat liver DHFR assessed as reduction in consumption of NADPH using... 31176699
Cryptosporidium parvum IC50 = 1000.0 nM 6.0 Antimicrobial activity against Cryptosporidium parvum 20185316
Dihydrofolate reductase IC50 = 1400.0 nM 5.85 Concentration inhibiting Pneumocystis carinii dihydrofolate reductase 7629801
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of Pneumocystis carinii DHFR expressed in Escherichia coli Rosetta-ga... 31176699
Dihydrofolate reductase IC50 = 4400.0 nM 5.36 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 4400.0 nM 5.36 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 4400.48 nM 5.36 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8627607 10.1021/jm950918e Dihydrofolate reductase 2
7629801 10.1021/jm00014a014 Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8627607 10.1021/jm950918e Bifunctional dihydrofolate reductase-thymidylate synthase 1
8627607 10.1021/jm950918e Unchecked 1
8627607 10.1021/jm950918e Dihydrofolate reductase; T. gondii vs rat 1
7629801 10.1021/jm00014a014 Bifunctional dihydrofolate reductase-thymidylate synthase 1
20185316 10.1016/j.bmc.2010.01.068 Cryptosporidium parvum 1
31176699 10.1016/j.bmcl.2019.06.004 Unchecked 1
31176699 10.1016/j.bmcl.2019.06.004 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine