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Compound Detail

CHEMBL95804

SEMATILIDE
🧪 Phase II
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🧪 Phase II
CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95804
Name SEMATILIDE
Phase Phase II
Structure Type MOL
InChI Key KHYPYQZQJSBPIX-UHFFFAOYSA-N

Known Names

Sematilida Sematilide
0
Targets
1
Activities
1
Assay Types
9
PK Parameters
20
Publications
2
Known Names

Molecular Properties

313.4
MW (Da)
1.13
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -ilide
USAN Year 1988

Extended Properties

Molecular Formula C14H23N3O3S
MW 313.42
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.83

Activity Summary

IC50 1 meas.

Pharmacokinetic Data

Parameter Value Units Species
CL 3.7 mL.min-1.kg-1 Homo sapiens
CL 3.7 mL.min-1.kg-1 Homo sapiens
CL 0.2 mL.min-1.kg-1 Homo sapiens
CL 3.7 mL.min-1.kg-1 Homo sapiens
CL 3.3 mL.min-1.g-1 Homo sapiens
Fu 0.96 - Homo sapiens
Fu 0.96 - Homo sapiens
MRT 3.7 hr Homo sapiens
T1/2 3.8 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
20070106 10.1021/jm901371v Homo sapiens 8
2299628 10.1021/jm00164a025 Canis familiaris 7
2299628 10.1021/jm00164a025 ADMET 6
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
18426954 10.1124/dmd.108.020479 ADMET 4
33606526 10.1021/acs.jmedchem.0c02047 POU domain, class 2, transcription factor 1 3
- 10.6019/CHEMBL3301361 ADMET 3
1976812 10.1021/jm00172a033 Canis familiaris 2
- 10.6019/CHEMBL4651402 Vero C1008 2
8230126 10.1021/jm00074a017 Cavia porcellus 2
1527781 10.1021/jm00096a003 Canis familiaris 2
19445515 10.1021/jm900403j Homo sapiens 2
- 10.6019/CHEMBL3301361 No relevant target 2
33606526 10.1021/acs.jmedchem.0c02047 Unchecked 1
22961681 10.1124/dmd.112.047068 Bile salt export pump 1
18426954 10.1124/dmd.108.020479 NON-PROTEIN TARGET 1
20070106 10.1021/jm901371v Plasma 1
8230126 10.1021/jm00074a017 Unchecked 1
8230126 10.1021/jm00074a017 Sodium channel protein type 5 subunit alpha 1
1976812 10.1021/jm00172a033 Adrenergic receptor beta 1

Data from ChEMBL 36 via Core Engine