Compound Detail
CHEMBL5173482
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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(Cc5ccc(C(=O)NO)cc5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5173482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKPCSPXPMAWCPG-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
4.36
ALogP
9
HBA
4
HBD
148.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.95
Kd 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.3 | 6.3 | 500.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| SU-DHL10 CHEMBL4483268 | IC50 | 5.01 | 5.01 | 9830.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 4.84 | 4.84 | 14550.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.16 | 10^5/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 500.0 | nM | 6.3 | Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 90 s... | 36153841 |
| Histone deacetylase 6 | IC50 | = | 1120.0 | nM | 5.95 | Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substra... | 36153841 |
| SU-DHL10 | IC50 | = | 9830.0 | nM | 5.01 | Antiproliferative activity against human SU-DHL-10 cells assessed as reduction i... | 36153841 |
| MV4-11 | IC50 | = | 14550.0 | nM | 4.84 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 36153841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36153841 | 10.1021/acs.jmedchem.2c00673 | Unchecked | 3 |
| 36153841 | 10.1021/acs.jmedchem.2c00673 | Histone deacetylase 1 | 1 |
| 36153841 | 10.1021/acs.jmedchem.2c00673 | Histone deacetylase 6 | 1 |
| 36153841 | 10.1021/acs.jmedchem.2c00673 | HL-60 | 1 |
| 36153841 | 10.1021/acs.jmedchem.2c00673 | MV4-11 | 1 |
| 36153841 | 10.1021/acs.jmedchem.2c00673 | SU-DHL10 | 1 |
| 36153841 | 10.1021/acs.jmedchem.2c00673 | MDA-MB-231 | 1 |
| 36153841 | 10.1021/acs.jmedchem.2c00673 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine