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Compound Detail

CHEMBL3818643

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CCOC1(c2ccc(OC)cc2)SC=C(C)n2c1noc2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818643
Phase Preclinical
Structure Type MOL
InChI Key NOUNNUKHTXRANT-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.65
ALogP
7
HBA
0
HBD
66.5
PSA (Ų)
0.86
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 C15H16N2O4S
MW 320.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.53

Activity Summary

IC50 7 meas. best 7.77
EC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.77 7.77 17.0 1
Left atrium
CHEMBL2367407
 EC50 7.66 7.66 22.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.6 5.6 2500.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.28 5.28 5200.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.9 4.9 12500.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.87 4.87 13600.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.81 4.76 15500.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 278.0 mL.min-1.g-1 Homo sapiens
T1/2 0.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 17.0 nM 7.77 Relaxant activity in potassium depolarized guinea pig ileum longitudinal smooth ... 26962886
Left atrium EC50 = 22.0 nM 7.66 Negative inotropic activity in potassium depolarized guinea pig left atrium asse... 26962886
Cytochrome P450 2C19 IC50 = 2500.0 nM 5.6 Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra... 26962886
Cytochrome P450 1A2 IC50 = 5200.0 nM 5.28 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate aft... 26962886
Cytochrome P450 2D6 IC50 = 12500.0 nM 4.9 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 26962886
Cytochrome P450 2C9 IC50 = 13600.0 nM 4.87 Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate af... 26962886
Cytochrome P450 3A4 IC50 = 15500.0 nM 4.81 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate afte... 26962886
Cytochrome P450 3A4 IC50 = 19400.0 nM 4.71 Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate a... 26962886

Literature References

PubMed DOI Target Context # Activities
26962886 10.1021/acs.jmedchem.6b00030 Liver microsome 3
26962886 10.1021/acs.jmedchem.6b00030 Left atrium 2
26962886 10.1021/acs.jmedchem.6b00030 NON-PROTEIN TARGET 2
26962886 10.1021/acs.jmedchem.6b00030 Cytochrome P450 3A4 2
26962886 10.1021/acs.jmedchem.6b00030 Right atrium 1
26962886 10.1021/acs.jmedchem.6b00030 Aorta 1
26962886 10.1021/acs.jmedchem.6b00030 Ileum 1
26962886 10.1021/acs.jmedchem.6b00030 Cytochrome P450 1A2 1
26962886 10.1021/acs.jmedchem.6b00030 Cytochrome P450 2C9 1
26962886 10.1021/acs.jmedchem.6b00030 Cytochrome P450 2C19 1
26962886 10.1021/acs.jmedchem.6b00030 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine