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Compound Detail

CHEMBL3408529

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O=c1onc2n1-c1ccccc1SC2(OCC(F)(F)F)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408529
Phase Preclinical
Structure Type MOL
InChI Key PFZOBHSCNYUKMJ-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

459.2
MW (Da)
4.47
ALogP
6
HBA
0
HBD
57.3
PSA (Ų)
0.58
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 C17H10BrF3N2O3S
MW 459.24
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 4.97
EC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Left atrium
CHEMBL2367407
 EC50 8.22 8.22 6.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.97 4.97 10800.0 1
ADMET
CHEMBL612558
 IC50 4.93 4.93 11790.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Left atrium EC50 = 6.0 nM 8.22 Negative ionotropic activity in guinea pig left atrium assessed as decrease in d... 25596477
Cytochrome P450 2C19 IC50 = 10800.0 nM 4.97 Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra... 26962886
ADMET IC50 = 11790.0 nM 4.93 Antagonist activity at Cav1.2b in K+-depolarized guinea pig ileum longitudinal s... 25596477

Literature References

PubMed DOI Target Context # Activities
26962886 10.1021/acs.jmedchem.6b00030 Liver microsome 3
25596477 10.1016/j.ejmech.2014.12.044 Left atrium 2
25596477 10.1016/j.ejmech.2014.12.044 Unchecked 2
25596477 10.1016/j.ejmech.2014.12.044 ADMET 2
26962886 10.1021/acs.jmedchem.6b00030 Cytochrome P450 3A4 2
25596477 10.1016/j.ejmech.2014.12.044 Right atrium 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