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Compound Detail

CHEMBL2059515

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CCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059515
Phase Preclinical
Structure Type MOL
InChI Key OTAYFQWOFJKZFY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
5.03
ALogP
6
HBA
1
HBD
109.2
PSA (Ų)
0.52
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 C24H25N3O4
MW 419.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.96

Activity Summary

EC50 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.7 9.7 0.2 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0004 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.1995 nM 9.7 Agonist activity against S1P1 receptor by cell based FRET assay 22500954

Literature References

PubMed DOI Target Context # Activities
22500954 10.1021/jm2016107 Nucleic Acid 2
22500954 10.1021/jm2016107 Sphingosine 1-phosphate receptor 1 1
22500954 10.1021/jm2016107 Sphingosine 1-phosphate receptor 3 1
22500954 10.1021/jm2016107 ADMET 1
22500954 10.1021/jm2016107 No relevant target 1
22500954 10.1021/jm2016107 Cytochrome P450 2C9 1
22500954 10.1021/jm2016107 Cytochrome P450 2C19 1
22500954 10.1021/jm2016107 Cytochrome P450 2D6 1
22500954 10.1021/jm2016107 Cytochrome P450 3A4 1
22500954 10.1021/jm2016107 Cytochrome P450 1A2 1
22500954 10.1021/jm2016107 Plasma 1

Data from ChEMBL 36 via Core Engine