Compound Detail
CHEMBL5558391
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C=CC(=O)Nc1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)O)c(Oc4cnc5[nH]ccc5c4)c3)CC1)=C2c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5558391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEOSJIUKFGRWDC-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
660.2
MW (Da)
7.40
ALogP
6
HBA
3
HBD
110.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.9
IC50 2 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BCL2A1/BID CHEMBL5169268 | Ki | 6.9 | 6.9 | 127.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.69 | 6.69 | 206.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | Ki | 5.63 | 5.63 | 2357.0 | 1 |
| Pfeiffer CHEMBL4296489 | IC50 | 4.98 | 4.98 | 10550.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 4.7 | 4.7 | 19860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BCL2A1/BID | Ki | = | 127.0 | nM | 6.9 | Inhibition of BFL-1 (unknown origin)/ fluorescein-tagged Bid BH3 peptide (79 to ... | 38913996 |
| Unchecked | Ki | = | 206.0 | nM | 6.69 | Inhibition of Bcl-xL (unknown origin)/FAM-BAK (unknown origin) interaction measu... | 38913996 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | Ki | = | 2357.0 | nM | 5.63 | Inhibition of MCL-1 (unknown origin)/FAM-BID (unknown origin) interaction measur... | 38913996 |
| Pfeiffer | IC50 | = | 10550.0 | nM | 4.98 | Antiproliferative activity against human Pfeiffer cells expressing high BCL-2/BF... | 38913996 |
| MV4-11 | IC50 | = | 19860.0 | nM | 4.7 | Antiproliferative activity against human MV4-11 cells expressing high BCL-2 asse... | 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 |
| 38913996 | 10.1021/acs.jmedchem.4c00291 | MV4-11 | 1 |
| 38913996 | 10.1021/acs.jmedchem.4c00291 | Pfeiffer | 1 |
Data from ChEMBL 36 via Core Engine