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Compound Detail

CHEMBL501315

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COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)C(=O)NC2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501315
Phase Preclinical
Structure Type MOL
InChI Key GNURRCJPQXKFTN-HNRBIFIRSA-N
4
Targets
8
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

568.8
MW (Da)
6.63
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.29
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 C36H48N4O2
MW 568.81
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.82

Activity Summary

EC50 6 meas. best 8.0
IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Motilin receptor
CHEMBL2203
 EC50 8.0 7.825 10.0 4
Growth hormone secretagogue receptor type 1
CHEMBL4616
 EC50 6.9 6.9 125.9 1
Growth hormone secretagogue receptor type 1
CHEMBL5307
 EC50 6.9 6.9 125.9 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.7 6.55 200.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 50.0 mL.min-1.g-1 Homo sapiens
CL 23.0 mL.min-1.g-1 Rattus norvegicus
T1/2 0.65 hr Oryctolagus cuniculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Motilin receptor EC50 = 10.0 nM 8.0 Agonist activity at human recombinant motilin receptor expressed in CHO cells by... 18980843
Motilin receptor EC50 = 10.0 nM 8.0 Agonist activity at human recombinant motilin receptor expressed in CHO cells by... 19006669
Motilin receptor EC50 = 10.0 nM 8.0 Agonist activity at MLNR (unknown origin) 23281966
Motilin receptor EC50 = 50.12 nM 7.3 Agonist activity at human recombinant motilin receptor expressed in HEK293 cells... 19006669
Growth hormone secretagogue receptor type 1 EC50 = 125.89 nM 6.9 Activity at ghrelin receptor in New Zealand White rabbit gastric antral smooth m... 18980843
Growth hormone secretagogue receptor type 1 EC50 = 125.89 nM 6.9 Agonist activity at GHSR (unknown origin) 23281966
Cytochrome P450 3A4 IC50 = 200.0 nM 6.7 Inhibition of CYP3A4 using diethoxyfluorescein substrate 19006669
Cytochrome P450 3A4 IC50 = 400.0 nM 6.4 Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate 19006669

Literature References

PubMed DOI Target Context # Activities
18980843 10.1016/j.bmcl.2008.10.071 Motilin receptor 2
19006669 10.1016/j.bmcl.2008.10.072 Motilin receptor 2
19006669 10.1016/j.bmcl.2008.10.072 Cytochrome P450 3A4 2
19006669 10.1016/j.bmcl.2008.10.072 Liver microsomes 2
18980843 10.1016/j.bmcl.2008.10.071 Stomach 1
18980843 10.1016/j.bmcl.2008.10.071 ADMET 1
18980843 10.1016/j.bmcl.2008.10.071 Growth hormone secretagogue receptor type 1 1
18980843 10.1016/j.bmcl.2008.10.071 Unchecked 1
23281966 10.1021/jm301653f Motilin receptor 1
23281966 10.1021/jm301653f Growth hormone secretagogue receptor type 1 1

Data from ChEMBL 36 via Core Engine