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Compound Detail

CHEMBL4203755

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CCc1cccc(CC)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203755
Phase Preclinical
Structure Type MOL
InChI Key DILULWYUWAMYNU-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
4.59
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33NO4
MW 423.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.19

Activity Summary

EC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 7.8 7.7667 15.8 3
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 EC50 5.8 5.8 1584.9 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 5.8 5.6667 1584.9 3

Pharmacokinetic Data

Parameter Value Units Species
CL 0.92 uL/min Homo sapiens
T1/2 25.17 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 5 EC50 = 15.8 nM 7.8 In Vitro Functional Activity (Agonism) on Human S1P5 Receptors: The CHO-human-S1... -
Sphingosine 1-phosphate receptor 5 EC50 = 15.8 nM 7.8 In Vitro Functional Activity (Agonism) on Human S1P5 Receptors : The CHO-human-S... -
Sphingosine 1-phosphate receptor 5 EC50 = 19.95 nM 7.7 Agonist activity at human S1P5 receptor expressed in CHO cells assessed as incre... 29254642
Sphingosine 1-phosphate receptor 3 EC50 = 1584.89 nM 5.8 Agonist activity at human S1P3 receptor expressed in CHO cells assessed as incre... 29254642
Sphingosine 1-phosphate receptor 1 EC50 = 1584.89 nM 5.8 Agonist activity at human S1P1 receptor expressed in CHO cells assessed as incre... 29254642
Sphingosine 1-phosphate receptor 1 EC50 = 2512.0 nM 5.6 In Vitro Functional Activity (Agonism) on Human S1P1 Receptors (Method A): The C... -
Sphingosine 1-phosphate receptor 1 EC50 = 2512.0 nM 5.6 In Vitro Functional Activity (Agonism) on Human S1P1 Receptors (Method A): The C... -

Literature References

PubMed DOI Target Context # Activities
29254642 10.1016/j.bmcl.2017.12.018 ADMET 2
29254642 10.1016/j.bmcl.2017.12.018 No relevant target 1
29254642 10.1016/j.bmcl.2017.12.018 Sphingosine 1-phosphate receptor 3 1
29254642 10.1016/j.bmcl.2017.12.018 Sphingosine 1-phosphate receptor 1 1
29254642 10.1016/j.bmcl.2017.12.018 Sphingosine 1-phosphate receptor 5 1

Data from ChEMBL 36 via Core Engine