Compound Detail
CHEMBL4752440
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COc1ccc([C@@H]2[C@H]3CSCN3C3(C(=O)c4ccccc4C3=O)[C@]23CSc2ccccc2C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4752440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXOSYALHTUWIFI-MBEZDYHHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
4.96
ALogP
7
HBA
0
HBD
63.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.89 | 4.89 | 12870.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.16 | 4.16 | 68690.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.07 | 4.07 | 86040.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.01 | 4.01 | 97200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrat... | 27687968 |
| Mycobacterium tuberculosis | IC50 | = | 12870.0 | nM | 4.89 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as ... | 27687968 |
| CCRF-CEM | IC50 | = | 68690.0 | nM | 4.16 | Antiproliferative activity against human CCRF-CM cells assessed as inhibition of... | 27687968 |
| MCF7 | IC50 | = | 86040.0 | nM | 4.07 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 27687968 |
| HT-29 | IC50 | = | 97200.0 | nM | 4.01 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 27687968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27687968 | 10.1016/j.bmc.2016.09.044 | Mycobacterium tuberculosis | 3 |
| 27687968 | 10.1016/j.bmc.2016.09.044 | CCRF-CEM | 2 |
| 27687968 | 10.1016/j.bmc.2016.09.044 | HT-29 | 2 |
| 27687968 | 10.1016/j.bmc.2016.09.044 | MCF7 | 2 |
| 27687968 | 10.1016/j.bmc.2016.09.044 | Vero | 1 |
| 27687968 | 10.1016/j.bmc.2016.09.044 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine