Compound Detail
CHEMBL5177842
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CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc21
Basic Information
| ChEMBL ID | CHEMBL5177842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTTOOGKEYKXSNK-XMMPIXPASA-N |
6
Targets
7
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
663.8
MW (Da)
4.45
ALogP
10
HBA
4
HBD
161.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.2
Kd 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.27 | 6.27 | 540.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| SU-DHL10 CHEMBL4483268 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.66 | 5.66 | 2210.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.27 | 5.27 | 5410.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.66 | 10^5/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 540.0 | nM | 6.27 | Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 90 s... | 36153841 |
| MV4-11 | IC50 | = | 630.0 | nM | 6.2 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 36153841 |
| SU-DHL10 | IC50 | = | 840.0 | nM | 6.08 | Antiproliferative activity against human SU-DHL-10 cells assessed as reduction i... | 36153841 |
| Histone deacetylase 1 | IC50 | = | 1520.0 | nM | 5.82 | Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substra... | 36153841 |
| HL-60 | IC50 | = | 2210.0 | nM | 5.66 | Antiproliferative activity against human HL-60 cells assessed as reduction in ce... | 36153841 |
| HCT-116 | IC50 | = | 5410.0 | nM | 5.27 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 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