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Compound Detail

CHEMBL5315640

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O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5315640
Phase Preclinical
Structure Type MOL
InChI Key JGLGMFHQGRAHAO-HXUWFJFHSA-N
3
Targets
7
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.09
ALogP
4
HBA
2
HBD
88.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O4
MW 376.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

EC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chemerin-like receptor 2
CHEMBL4523229
 EC50 7.8 6.9 15.8 2
Chemerin-like receptor 1
CHEMBL3540
 EC50 7.5 7.15 31.6 2
Probable G-protein coupled receptor 132
CHEMBL3085618
 EC50 6.09 5.7633 812.8 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 47.3 ng.hr.mL-1 Mus musculus
AUC 591.0 ng.hr.mL-1 Mus musculus
CL 1.68 mL.min-1.g-1 Rattus norvegicus
CL 140.85 mL.min-1.kg-1 Mus musculus
Cmax 120.35 nM Mus musculus
Cmax 2005.79 nM Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chemerin-like receptor 2 EC50 = 15.85 nM 7.8 Agonist activity at eYFP-tagged human GPR1 expressed in TAMRA-labeled chemerin-9... 38917049
Chemerin-like receptor 1 EC50 = 31.62 nM 7.5 Agonist activity at eYFP-tagged human CMKLR1 expressed in TAMRA-labeled chemerin... 38917049
Chemerin-like receptor 1 EC50 = 158.49 nM 6.8 Agonist activity at eYFP-tagged human CMKLR1 expressed in chemerin-9 stimulated ... 38917049
Probable G-protein coupled receptor 132 EC50 = 820.0 nM 6.09 Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA1... 38917049
Probable G-protein coupled receptor 132 EC50 = 812.83 nM 6.09 Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA1... 38917049
Chemerin-like receptor 2 EC50 = 1000.0 nM 6.0 Partial agonist activity at eYFP-tagged human GPR1 expressed in chemerin-9 stimu... 38917049
Probable G-protein coupled receptor 132 EC50 = 7700.0 nM 5.11 Binding affinity to SmBit-tagged human G2A expressed in CHOK-1 cells co-expressi... 38917049

Literature References

PubMed DOI Target Context # Activities
38917049 10.1021/acs.jmedchem.3c02164 ADMET 12
38917049 10.1021/acs.jmedchem.3c02164 Probable G-protein coupled receptor 132 9
38917049 10.1021/acs.jmedchem.3c02164 Chemerin-like receptor 2 8
38917049 10.1021/acs.jmedchem.3c02164 Chemerin-like receptor 1 6
38917049 10.1021/acs.jmedchem.3c02164 Unchecked 3
38917049 10.1021/acs.jmedchem.3c02164 MOLM-13 2
38917049 10.1021/acs.jmedchem.3c02164 ML-2 2
38917049 10.1021/acs.jmedchem.3c02164 HepG2 2
38917049 10.1021/acs.jmedchem.3c02164 Guanine nucleotide-binding protein subunit alpha-11 1
38917049 10.1021/acs.jmedchem.3c02164 No relevant target 1

Data from ChEMBL 36 via Core Engine