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Compound Detail

CHEMBL258502

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COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258502
Phase Preclinical
Structure Type MOL
InChI Key HLMBXBGDBBCYII-UHFFFAOYSA-N

Known Names

SK&F-96365 SK-96365
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
2
Known Names

Molecular Properties

366.5
MW (Da)
4.29
ALogP
5
HBA
0
HBD
45.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O3
MW 366.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.48

Activity Summary

IC50 11 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 7.35 7.35 45.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.66 6.66 220.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 6.1 6.1 800.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.8 5.6714 1584.9 7
Short transient receptor potential channel 6
CHEMBL1795081
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 45.0 nM 7.35 Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by ... 18311908
Cytochrome P450 2C9 IC50 = 220.0 nM 6.66 Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by ... 18311908
Transient receptor potential cation channel subfamily M member 8 IC50 = 800.0 nM 6.1 Antagonist activity at TRPM8 (unknown origin) 27437828
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Short transient receptor potential channel 6 IC50 = 4900.0 nM 5.31 Inhibition of mouse TRPC6 29752182

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
18024584 10.1073/pnas.0709695104 H4 4
18311908 10.1021/jm701121y Cytochrome P450 2C9 2
18311908 10.1021/jm701121y Cytochrome P450 3A4 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29752182 10.1016/j.bmcl.2018.03.056 Short transient receptor potential channel 6 1
27437828 10.1021/acs.jmedchem.6b00305 Transient receptor potential cation channel subfamily M member 8 1

Data from ChEMBL 36 via Core Engine