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Compound Detail

CHEMBL4874736

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CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C)cn2)cc(Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874736
Phase Preclinical
Structure Type MOL
InChI Key UNCLUWWJNQDLPU-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
3.87
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN6O2
MW 414.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.91

Activity Summary

IC50 5 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 10.49 8.022 0.0 5

Pharmacokinetic Data

Parameter Value Units Species
CL 700.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 0.032 nM 10.49 Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as... 33939425
Sphingosine 1-phosphate receptor 2 IC50 = 0.32 nM 9.49 Antagonist activity at recombinant human S1P2 receptor expressed in human CHO ce... 33939425
Sphingosine 1-phosphate receptor 2 IC50 = 40.0 nM 7.4 Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC... 33939425
Sphingosine 1-phosphate receptor 2 IC50 = 40.0 nM 7.4 Agonist activity at S1P2 (unknown origin) expressed in CHO cells assessed as Ca2... 37683364
Sphingosine 1-phosphate receptor 2 IC50 = 4700.0 nM 5.33 Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calci... 33939425

Literature References

PubMed DOI Target Context # Activities
33939425 10.1021/acs.jmedchem.1c00138 Sphingosine 1-phosphate receptor 2 4
33939425 10.1021/acs.jmedchem.1c00138 ADMET 1
37683364 10.1016/j.ejmech.2023.115762 Sphingosine 1-phosphate receptor 2 1

Data from ChEMBL 36 via Core Engine