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Compound Detail

CHEMBL233422

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COc1ccccc1CCN(C(=O)c1ccc(CN[C@H]2CCCC[C@@H]2O)cc1)C1CCNC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233422
Phase Preclinical
Structure Type MOL
InChI Key OAYYCYGDISNPPY-DJHGOXGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
3.14
ALogP
5
HBA
3
HBD
73.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O3
MW 451.61
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Membrane-bound transcription factor site-1 protease
CHEMBL5916
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Membrane-bound transcription factor site-1 protease IC50 = 100.0 nM 7.0 Inhibition of human S1P expressed in CHOK1 cells 17583500

Literature References

PubMed DOI Target Context # Activities
17583500 10.1016/j.bmcl.2007.06.031 Membrane-bound transcription factor site-1 protease 1

Data from ChEMBL 36 via Core Engine