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Compound Detail

CHEMBL208838

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O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208838
Phase Preclinical
Structure Type MOL
InChI Key BLLBAGSMDDITHA-IPHXSNPTSA-N
4
Targets
8
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
5.43
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F2N3O3
MW 453.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.21

Activity Summary

IC50 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 9.1 9.01 0.8 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 8.29 8.125 5.1 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 7.5 6.8 32.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 6.16 6.06 690.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 2.1 mL.min-1.kg-1 Rattus norvegicus
F 36.0 % Rattus norvegicus
T1/2 5.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 0.8 nM 9.1 Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 1 IC50 = 1.2 nM 8.92 Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 5 IC50 = 5.1 nM 8.29 Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 5 IC50 = 11.0 nM 7.96 Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 4 IC50 = 32.0 nM 7.5 Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 3 IC50 = 690.0 nM 6.16 Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 4 IC50 = 800.0 nM 6.1 Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 3 IC50 = 1100.0 nM 5.96 Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells 16621543

Literature References

PubMed DOI Target Context # Activities
16621543 10.1016/j.bmcl.2006.03.090 Rattus norvegicus 4
16621543 10.1016/j.bmcl.2006.03.090 PBL 3
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 5 2
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 4 2
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 3 2
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 2 2
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 1 2

Data from ChEMBL 36 via Core Engine