Compound Detail
CHEMBL5413450
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CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1
Basic Information
| ChEMBL ID | CHEMBL5413450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGNHAQXAAGMVOV-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
821.9
MW (Da)
4.58
ALogP
11
HBA
2
HBD
172.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.4
EC50 2 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| CREB-binding protein CHEMBL5747 | EC50 | 10.3 | 10.3 | 0.1 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Histone acetyltransferase p300 CHEMBL3784 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| HL-60 CHEMBL383 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 0.04 | nM | 10.4 | Cytotoxicity against human MV4-11 cells assessed as inhibition of cell growth in... | 37276143 |
| CREB-binding protein | EC50 | = | 0.05 | nM | 10.3 | Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Wester... | 37276143 |
| RS4-11 | IC50 | = | 0.1 | nM | 10.0 | Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in... | 37276143 |
| Histone acetyltransferase p300 | EC50 | = | 0.2 | nM | 9.7 | Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Weste... | 37276143 |
| HL-60 | IC50 | = | 0.54 | nM | 9.27 | Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc... | 37276143 |
| MOLM-13 | IC50 | = | 2.3 | nM | 8.64 | Cytotoxicity against human MOLM-13 cells assessed as inhibition of cell growth i... | 37276143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37276143 | 10.1021/acs.jmedchem.3c00492 | Unchecked | 8 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | RS4-11 | 7 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | ADMET | 7 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | CREB-binding protein | 3 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | Histone acetyltransferase p300 | 3 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | MV4-11 | 2 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | HL-60 | 2 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | MOLM-13 | 2 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | Non-selective voltage-gated ion channel VDAC1 | 1 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | Bromodomain-containing protein 4 | 1 |
| 37276143 | 10.1021/acs.jmedchem.3c00492 | Voltage-dependent anion-selective channel protein 2 | 1 |
Data from ChEMBL 36 via Core Engine