Compound Detail
CHEMBL5558580
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C=CC(=O)N(CCC)c1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)O)cc3)CC1)=C2c1ccc(Cl)cc1CC
Basic Information
| ChEMBL ID | CHEMBL5558580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWYLYLMEVFLISE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.2
MW (Da)
7.10
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BCL2A1/BID CHEMBL5169268 | Ki | 6.91 | 6.91 | 124.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.92 | 5.92 | 1195.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | Ki | 5.36 | 5.36 | 4404.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BCL2A1/BID | Ki | = | 124.0 | nM | 6.91 | Inhibition of BFL-1 (unknown origin)/ fluorescein-tagged Bid BH3 peptide (79 to ... | 38913996 |
| Unchecked | Ki | = | 1195.0 | nM | 5.92 | Inhibition of BCL-2 (unknown origin)/FAM-BIM (unknown origin) interaction measur... | 38913996 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | Ki | = | 4404.0 | nM | 5.36 | Inhibition of MCL-1 (unknown origin)/FAM-BID (unknown origin) interaction measur... | 38913996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38913996 | 10.1021/acs.jmedchem.4c00291 | Unchecked | 2 |
| 38913996 | 10.1021/acs.jmedchem.4c00291 | BCL2A1/BID | 1 |
| 38913996 | 10.1021/acs.jmedchem.4c00291 | Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | 1 |
Data from ChEMBL 36 via Core Engine