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Compound Detail

CHEMBL3319212

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CCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319212
Phase Preclinical
Structure Type MOL
InChI Key MVOLTRFCSBQACZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

509.1
MW (Da)
4.42
ALogP
7
HBA
2
HBD
108.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClN4O4S2
MW 509.05
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.55

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Growth hormone secretagogue receptor type 1
CHEMBL4616
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Growth hormone secretagogue receptor type 1 IC50 = 13.0 nM 7.89 Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell mem... 24967667

Literature References

PubMed DOI Target Context # Activities
24967667 10.1021/jm500610n Growth hormone secretagogue receptor type 1 2
24967667 10.1021/jm500610n No relevant target 2
24967667 10.1021/jm500610n MDCK 2

Data from ChEMBL 36 via Core Engine