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Compound Detail

CHEMBL3092412

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COc1cccc([C@@H]2CCN(CCc3ccccc3)C[C@H]2C(=O)NCCc2ccccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092412
Phase Preclinical
Structure Type MOL
InChI Key BHJGJZILMGKCDE-RRPNLBNLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
4.10
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N3O2
MW 443.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.08

Activity Summary

EC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 39
CHEMBL3091266
 EC50 5.51 5.43 3100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 39 EC50 = 3100.0 nM 5.51 Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed a... 24900608
G-protein coupled receptor 39 EC50 = 4500.0 nM 5.35 Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed a... 24900608

Literature References

PubMed DOI Target Context # Activities
24900608 10.1021/ml400275z G-protein coupled receptor 39 4
24900608 10.1021/ml400275z No relevant target 1

Data from ChEMBL 36 via Core Engine