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Compound Detail

CHEMBL3957713

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CCN(CCO)[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3957713
Phase Preclinical
Structure Type MOL
InChI Key FYLRNCWEWDPTCZ-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
4.36
ALogP
7
HBA
1
HBD
95.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O3
MW 432.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

EC50 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.05 nM 10.3 Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhi... -

Data from ChEMBL 36 via Core Engine