Compound Detail
CHEMBL4237498
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O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1
Basic Information
| ChEMBL ID | CHEMBL4237498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDUUJAZQZQAJEO-DENIHFKCSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
3.73
ALogP
6
HBA
2
HBD
83.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 | IC50 | = | 1.0 | nM | 9.0 | Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells ... | 30215258 |
| Integrin alpha-V/beta-8 | IC50 | = | 2.512 | nM | 8.6 | Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells ... | 30215258 |
| Integrin alpha-V/beta-5 | IC50 | = | 5.012 | nM | 8.3 | Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells ... | 30215258 |
| Integrin alpha-V/beta-1 | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells ... | 30215258 |
| Integrin alpha-V/beta-3 | IC50 | = | 158.49 | nM | 6.8 | Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells ... | 30215258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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-3 | 1 |
| 30215258 | 10.1021/acs.jmedchem.8b00959 | Integrin alpha-V/beta-1 | 1 |
| 30215258 | 10.1021/acs.jmedchem.8b00959 | Integrin alpha-V/beta-5 | 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