Compound Detail
CHEMBL5177261
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C=C(CCCCCNc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)NO
Basic Information
| ChEMBL ID | CHEMBL5177261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXZZYZIMFKWDBI-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
673.9
MW (Da)
5.81
ALogP
9
HBA
5
HBD
151.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.91
Kd 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.55 | 6.55 | 280.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
| SU-DHL10 CHEMBL4483268 | IC50 | 4.89 | 4.89 | 12860.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.75 | 4.75 | 17830.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 4.75 | 4.75 | 17660.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 5.43 | 10^5/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 280.0 | nM | 6.55 | Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 90 s... | 36153841 |
| Histone deacetylase 6 | IC50 | = | 1230.0 | nM | 5.91 | Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substra... | 36153841 |
| SU-DHL10 | IC50 | = | 12860.0 | nM | 4.89 | Antiproliferative activity against human SU-DHL-10 cells assessed as reduction i... | 36153841 |
| HL-60 | IC50 | = | 17830.0 | nM | 4.75 | Antiproliferative activity against human HL-60 cells assessed as reduction in ce... | 36153841 |
| MV4-11 | IC50 | = | 17660.0 | nM | 4.75 | 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