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Compound Detail

CHEMBL2059679

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CCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059679
Phase Preclinical
Structure Type MOL
InChI Key MFBZLLJLKNMBSJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
5.31
ALogP
6
HBA
1
HBD
99.8
PSA (Ų)
0.49
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 C24H26N4O2S
MW 434.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.67

Activity Summary

EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 6.4 6.4 398.1 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0014 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 398.11 nM 6.4 Agonist activity against S1P1 receptor by cell based FRET assay 22500954

Literature References

PubMed DOI Target Context # Activities
22500954 10.1021/jm2016107 Sphingosine 1-phosphate receptor 1 1
22500954 10.1021/jm2016107 Plasma 1

Data from ChEMBL 36 via Core Engine