Compound Detail
CHEMBL4240155
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Cc1cc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]n1
Basic Information
| ChEMBL ID | CHEMBL4240155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLUXMQVEMDAZTJ-HYBUGGRVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.65
ALogP
5
HBA
3
HBD
94.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.6 | 4.6 | 25118.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 | IC50 | = | 2.512 | nM | 8.6 | Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells ... | 30215258 |
| Integrin alpha-V/beta-8 | IC50 | = | 3.981 | nM | 8.4 | Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells ... | 30215258 |
| Integrin alpha-V/beta-5 | IC50 | = | 6.31 | nM | 8.2 | Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells ... | 30215258 |
| Integrin alpha-V/beta-3 | IC50 | = | 50.12 | nM | 7.3 | Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells ... | 30215258 |
| Integrin alpha-V/beta-1 | IC50 | = | 63.1 | nM | 7.2 | Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells ... | 30215258 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 25118.86 | nM | 4.6 | Inhibition of human ERG expressed in HEK293 cells by Q-patch assay | 30215258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30215258 | 10.1021/acs.jmedchem.8b00959 | Unchecked | 4 |
| 30215258 | 10.1021/acs.jmedchem.8b00959 | Integrin alpha-V/beta-6 | 2 |
| 30215258 | 10.1021/acs.jmedchem.8b00959 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 30215258 | 10.1021/acs.jmedchem.8b00959 | Integrin alpha-V/beta-5 | 1 |
| 30215258 | 10.1021/acs.jmedchem.8b00959 | Integrin alpha-V/beta-3 | 1 |
| 30215258 | 10.1021/acs.jmedchem.8b00959 | Integrin alpha-V/beta-1 | 1 |
| 30215258 | 10.1021/acs.jmedchem.8b00959 | Integrin alpha-V/beta-8 | 1 |
| 30215258 | 10.1021/acs.jmedchem.8b00959 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine