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Compound Detail

CHEMBL2440697

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Cl.O=C(O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440697
Phase Preclinical
Structure Type MOL
InChI Key STIOOXBUPPTNNL-OGKMREIKSA-N
Parent Compound CHEMBL274226
Active Moiety CHEMBL274226
1
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
2.41
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24ClNO4
MW 353.85
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.94

Activity Summary

Ki 4 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 Ki 5.44 5.44 3600.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1506.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1698.28 nM Rattus norvegicus
F 62.5 % Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 3600.0 nM 5.44 Binding affinity to GluK1 receptor (unknown origin) 24119554
Glutamate receptor ionotropic, kainate 1 Ki = 3600.0 nM 5.44 Displacement of [3H]ATPA from human Gluk1 receptor 24140446

Literature References

PubMed DOI Target Context # Activities
24119554 10.1016/j.bmcl.2013.09.046 Rattus norvegicus 4
24119554 10.1016/j.bmcl.2013.09.046 Glutamate receptor 2 1
24119554 10.1016/j.bmcl.2013.09.046 Glutamate receptor ionotropic, kainate 1 1
24140446 10.1016/j.bmcl.2013.09.045 Rattus norvegicus 1
24140446 10.1016/j.bmcl.2013.09.045 Glutamate receptor 2 1
24140446 10.1016/j.bmcl.2013.09.045 Glutamate receptor ionotropic, kainate 1 1

Data from ChEMBL 36 via Core Engine