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Compound Detail

CHEMBL5413017

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Cc1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3o2)cc(C)c1OCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413017
Phase Preclinical
Structure Type MOL
InChI Key WRBZNIUFAKIIQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.8
MW (Da)
4.81
ALogP
7
HBA
1
HBD
107.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClN3O5
MW 425.83
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 501.19 nM 6.3 Modulation of S1PR1 (unknown origin) 36758307

Literature References

PubMed DOI Target Context # Activities
36758307 10.1016/j.ejmech.2023.115182 Sphingosine 1-phosphate receptor 1 1

Data from ChEMBL 36 via Core Engine