Compound Detail
CHEMBL5512573
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Nc1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC1)=C2c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5512573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWGSQZFVYCMWPW-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
903.5
MW (Da)
8.03
ALogP
12
HBA
4
HBD
198.1
PSA (Ų)
0.05
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.21
IC50 2 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.21 | 8.155 | 6.1 | 2 |
| BCL2A1/BID CHEMBL5169268 | Ki | 5.93 | 5.93 | 1173.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.36 | 5.36 | 4420.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | Ki | 5.32 | 5.32 | 4758.0 | 1 |
| Pfeiffer CHEMBL4296489 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6.1 | nM | 8.21 | Inhibition of Bcl-xL (unknown origin)/FAM-BAK (unknown origin) interaction measu... | 38913996 |
| Unchecked | Ki | = | 8.0 | nM | 8.1 | Inhibition of BCL-2 (unknown origin)/FAM-BIM (unknown origin) interaction measur... | 38913996 |
| BCL2A1/BID | Ki | = | 1173.0 | nM | 5.93 | Inhibition of BFL-1 (unknown origin)/ fluorescein-tagged Bid BH3 peptide (79 to ... | 38913996 |
| MV4-11 | IC50 | = | 4420.0 | nM | 5.36 | Antiproliferative activity against human MV4-11 cells expressing high BCL-2 asse... | 38913996 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | Ki | = | 4758.0 | nM | 5.32 | Inhibition of MCL-1 (unknown origin)/FAM-BID (unknown origin) interaction measur... | 38913996 |
| Pfeiffer | IC50 | = | 8900.0 | nM | 5.05 | Antiproliferative activity against human Pfeiffer cells expressing high BCL-2/BF... | 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