Compound Detail
CHEMBL5523629
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C=CC(=O)Nc1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)O)c(Oc4cnc5[nH]ccc5c4)c3)CC1)=C2c1ccc(Cl)cc1CC
Basic Information
| ChEMBL ID | CHEMBL5523629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLZZELRNWJOBBR-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
688.2
MW (Da)
7.96
ALogP
6
HBA
3
HBD
110.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.98
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BCL2A1/BID CHEMBL5169268 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
| Bcl-2-related protein A1 CHEMBL6044 | Ki | 5.86 | 5.785 | 1378.0 | 2 |
| Pfeiffer CHEMBL4296489 | IC50 | 5.16 | 5.16 | 6920.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.27 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BCL2A1/BID | Ki | = | 105.0 | nM | 6.98 | Inhibition of BFL-1 (unknown origin)/ fluorescein-tagged Bid BH3 peptide (79 to ... | 38913996 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | Ki | = | 1260.0 | nM | 5.9 | Inhibition of MCL-1 (unknown origin)/FAM-BID (unknown origin) interaction measur... | 38913996 |
| Bcl-2-related protein A1 | Ki | = | 1378.0 | nM | 5.86 | Binding affinity to BFL-1 C55A mutant (unknown origin) assessed as inhibition co... | 38913996 |
| Bcl-2-related protein A1 | Ki | = | 1953.0 | nM | 5.71 | Binding affinity to wild type human BFL-1 assessed as inhibition constant by SPR... | 38913996 |
| Pfeiffer | IC50 | = | 6920.0 | nM | 5.16 | Antiproliferative activity against human Pfeiffer cells expressing high BCL-2/BF... | 38913996 |
| MV4-11 | IC50 | = | 12600.0 | nM | 4.9 | 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 | Bcl-2-related protein A1 | 43 |
| 38913996 | 10.1021/acs.jmedchem.4c00291 | Unchecked | 4 |
| 38913996 | 10.1021/acs.jmedchem.4c00291 | Pfeiffer | 3 |
| 38913996 | 10.1021/acs.jmedchem.4c00291 | ADMET | 2 |
| 38913996 | 10.1021/acs.jmedchem.4c00291 | MV4-11 | 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 | Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 | 1 |
| 38913996 | 10.1021/acs.jmedchem.4c00291 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine