Compound Detail
CHEMBL4468357
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Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
Basic Information
| ChEMBL ID | CHEMBL4468357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXOSGYRJKCYDLH-YAYCEGLDSA-N |
5
Targets
6
Activities
2
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
3.57
ALogP
6
HBA
1
HBD
82.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.5
Ki 1 meas. best 9.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | Ki | 9.97 | 9.97 | 0.1 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 87.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 190.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.583 | - | Rattus norvegicus |
| Fu | 0.503 | - | Homo sapiens |
| Fu | 0.097 | - | Homo sapiens |
| T1/2 | 0.22 | hr | Rattus norvegicus |
| Vd | 1.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 | Ki | = | 0.1072 | nM | 9.97 | Inhibition of integrin alphavbeta6 (unknown origin) by radioligand binding assay | 31381331 |
| Integrin alpha-V/beta-6 | IC50 | = | 3.162 | nM | 8.5 | Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cell... | 31381331 |
| Integrin alpha-V/beta-8 | IC50 | = | 79.43 | nM | 7.1 | Inhibition of integrin alphavbeta8 (unknown origin) expressed in human K562 cell... | 31381331 |
| Integrin alpha-V/beta-5 | IC50 | = | 501.19 | nM | 6.3 | Inhibition of integrin alphavbeta5 (unknown origin) expressed in human K562 cell... | 31381331 |
| Integrin alpha-V/beta-1 | IC50 | = | 630.96 | nM | 6.2 | Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cell... | 31381331 |
| Integrin alpha-V/beta-3 | IC50 | = | 6309.57 | nM | 5.2 | Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cell... | 31381331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31381331 | 10.1021/acs.jmedchem.9b00819 | ADMET | 9 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | No relevant target | 5 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Unchecked | 4 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-6 | 2 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-1 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-3 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-5 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-8 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine