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Compound Detail

CHEMBL3401383

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CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401383
Phase Preclinical
Structure Type MOL
InChI Key XWGOCGLJLLJAOE-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

549.6
MW (Da)
6.69
ALogP
5
HBA
3
HBD
114.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36FN3O5
MW 549.64
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.89

Activity Summary

IC50 6 meas. best 8.43
Kd 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 8.43 7.92 3.7 4
Sphingosine 1-phosphate receptor 2
CHEMBL3616360
 IC50 8.32 8.32 4.8 1
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 Kd 6.7 6.7 198.2 1
Hepatocyte
CHEMBL613690
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 3.7 nM 8.43 Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells afte... 25746814
Sphingosine 1-phosphate receptor 2 IC50 = 3.7 nM 8.43 Displacement of [33P]S1P from human S1P2 expressed in CHO-K1 cells by scintillat... 26384288
Sphingosine 1-phosphate receptor 2 IC50 = 4.8 nM 8.32 Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by... 26384288
Sphingosine 1-phosphate receptor 2 IC50 = 39.0 nM 7.41 Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed a... 25746814
Sphingosine 1-phosphate receptor 2 IC50 = 39.0 nM 7.41 Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level ... 26384288
Sphingosine 1-phosphate receptor 2 Kd = 198.22 nM 6.7 Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by ... 36269639
Hepatocyte IC50 = 29000.0 nM 4.54 Cytotoxicity against human hepatocytes assessed as ATP level by luminescent assa... 26384288

Literature References

PubMed DOI Target Context # Activities
26384288 10.1016/j.bmcl.2015.09.022 Sphingosine 1-phosphate receptor 2 3
25746814 10.1016/j.bmcl.2015.02.029 Sphingosine 1-phosphate receptor 2 2
26384288 10.1016/j.bmcl.2015.09.022 Liver microsome 2
25746814 10.1016/j.bmcl.2015.02.029 Lysophosphatidic acid receptor 1 1
25746814 10.1016/j.bmcl.2015.02.029 Sphingosine 1-phosphate receptor 3 1
25746814 10.1016/j.bmcl.2015.02.029 Lysophosphatidic acid receptor 2 1
26384288 10.1016/j.bmcl.2015.09.022 Unchecked 1
26384288 10.1016/j.bmcl.2015.09.022 Hepatocyte 1
36269639 10.1021/acs.jmedchem.2c00958 Sphingosine 1-phosphate receptor 2 1

Data from ChEMBL 36 via Core Engine