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Compound Detail

CHEMBL1938940

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Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1938940
Phase Preclinical
Structure Type MOL
InChI Key LNURWTKYEXJMRU-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
18
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
4.87
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16F3N3O2
MW 423.39
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

EC50 4 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 7.62 7.62 24.0 3
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 EC50 5.6 5.6 2500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 31000.0 ng.hr.mL-1 Rattus norvegicus
AUC 5100.0 ng.hr.mL-1 Rattus norvegicus
CL 2.667 mL.min-1.kg-1 Rattus norvegicus
CL 14.0 mL.min-1.g-1 Rattus norvegicus
CL 14.0 mL.min-1.g-1 Rattus norvegicus
F 95.0 % Rattus norvegicus
T1/2 41.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 24.0 nM 7.62 Agonist activity at human S1P1 receptor expressed in human U2OS cells co-express... 22104144
Sphingosine 1-phosphate receptor 1 EC50 = 24.0 nM 7.62 Agonist activity at human S1P1 receptor expressed in human U2OS cells co-express... 24900374
Sphingosine 1-phosphate receptor 1 EC50 = 24.0 nM 7.62 Agonist activity at S1P1 (unknown origin) 32330036
Sphingosine 1-phosphate receptor 3 EC50 = 2500.0 nM 5.6 Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing ... 22104144

Literature References

PubMed DOI Target Context # Activities
22104144 10.1016/j.bmcl.2011.10.085 Rattus norvegicus 10
22104144 10.1016/j.bmcl.2011.10.085 Plasma 4
32330036 10.1021/acs.jmedchem.9b02092 ADMET 3
22104144 10.1016/j.bmcl.2011.10.085 No relevant target 3
24900374 10.1021/ml200252b Sphingosine 1-phosphate receptor 3 2
32330036 10.1021/acs.jmedchem.9b02092 Sphingosine 1-phosphate receptor 3 2
32330036 10.1021/acs.jmedchem.9b02092 Sphingosine 1-phosphate receptor 1 2
24900374 10.1021/ml200252b Plasma 2
24900374 10.1021/ml200252b LLC-PK1 2
24900374 10.1021/ml200252b Sphingosine 1-phosphate receptor 1 2
22104144 10.1016/j.bmcl.2011.10.085 LLC-PK1 2
22104144 10.1016/j.bmcl.2011.10.085 Sphingosine 1-phosphate receptor 1 2
24900374 10.1021/ml200252b No relevant target 1
24900374 10.1021/ml200252b Liver microsomes 1
22104144 10.1016/j.bmcl.2011.10.085 Liver microsomes 1
24900374 10.1021/ml200252b Rattus norvegicus 1
22104144 10.1016/j.bmcl.2011.10.085 Sphingosine 1-phosphate receptor 3 1
32330036 10.1021/acs.jmedchem.9b02092 No relevant target 1

Data from ChEMBL 36 via Core Engine