Compound Detail
CHEMBL175736
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Basic Information
| ChEMBL ID | CHEMBL175736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEOJBLYDMOASAY-VOTSOKGWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
3.58
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 23000.0 | nM | 4.64 | Antiproliferative activity against human HL60 cell line | 16686543 |
| Bcr/Abl fusion protein | IC50 | = | 26000.0 | nM | 4.58 | Antiproliferative activity against human K562 cell line expressing Bcr-Abl | 16686543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686543 | 10.1021/jm060253o | HL-60 | 2 |
| 16686543 | 10.1021/jm060253o | ATP-dependent translocase ABCB1 | 2 |
| 16686543 | 10.1021/jm060253o | Bcr/Abl fusion protein | 2 |
| 15715501 | 10.1021/jm049238e | NON-PROTEIN TARGET | 1 |
| 21803587 | 10.1016/j.bmc.2011.07.015 | Brevibacillus brevis | 1 |
| 21803587 | 10.1016/j.bmc.2011.07.015 | Bacillus subtilis | 1 |
| 21803587 | 10.1016/j.bmc.2011.07.015 | Enterobacter cloacae subsp. dissolvens | 1 |
| 21803587 | 10.1016/j.bmc.2011.07.015 | Micrococcus luteus | 1 |
| 21803587 | 10.1016/j.bmc.2011.07.015 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine