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Compound Detail

CHEMBL4637401

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COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637401
Phase Preclinical
Structure Type MOL
InChI Key CDZQINDPHHFTHS-FMNCTDSISA-N
4
Targets
9
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
4.51
ALogP
4
HBA
3
HBD
102.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34NO5P
MW 459.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.75

Activity Summary

EC50 7 meas. best 9.96
IC50 2 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 10.85 10.85 0.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.96 9.215 0.1 4
Unchecked
CHEMBL612545
 IC50 9.22 9.22 0.6 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 8.47 8.47 3.4 1
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 8.46 8.46 3.5 1

Pharmacokinetic Data

Parameter Value Units Species
Tmax 6.0 hr Rattus norvegicus
Tmax 6.0 hr Canis lupus familiaris
Tmax 6.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 0.014 nM 10.85 Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell memb... 30785748
Sphingosine 1-phosphate receptor 1 EC50 = 0.11 nM 9.96 Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO... 30785748
Sphingosine 1-phosphate receptor 1 EC50 = 0.6 nM 9.22 Agonist activity at human recombinant S1P1 expressed in CHO cell membranes asses... 30785748
Sphingosine 1-phosphate receptor 1 EC50 = 0.6 nM 9.22 [35S] GTPgammaS Binding Assays: Compounds were loaded in a 384 Falcon v-bottom p... -
Unchecked IC50 = 0.6 nM 9.22 Antimigratory activity against human T cells assessed as inhibition of S1P-induc... 30785748
Sphingosine 1-phosphate receptor 4 EC50 = 3.4 nM 8.47 Agonist activity at human recombinant S1P4 expressed in CHO cell membranes asses... 30785748
Sphingosine 1-phosphate receptor 1 EC50 = 3.5 nM 8.46 Agonist activity at human recombinant S1P1 expressed in CHO cells assessed as st... 30785748
Sphingosine 1-phosphate receptor 5 EC50 = 3.5 nM 8.46 Agonist activity at human recombinant S1P5 expressed in CHO cell membranes asses... 30785748

Literature References

PubMed DOI Target Context # Activities
30785748 10.1021/acs.jmedchem.8b01695 Sphingosine 1-phosphate receptor 1 10
30785748 10.1021/acs.jmedchem.8b01695 Unchecked 3
30785748 10.1021/acs.jmedchem.8b01695 ADMET 3
32944145 10.1021/acsmedchemlett.0c00333 Cardiac muscle cell 2
30785748 10.1021/acs.jmedchem.8b01695 Cerebellar cortex 2
30785748 10.1021/acs.jmedchem.8b01695 Sphingosine 1-phosphate receptor 3 1
30785748 10.1021/acs.jmedchem.8b01695 Sphingosine 1-phosphate receptor 4 1
30785748 10.1021/acs.jmedchem.8b01695 Sphingosine 1-phosphate receptor 5 1

Data from ChEMBL 36 via Core Engine