Compound Detail
CHEMBL3350146
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COC1=CC(=O)N(C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H]1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3350146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQKSHSFQQRCAFW-NUQJIZLESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
837.1
MW (Da)
3.26
ALogP
10
HBA
1
HBD
166.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| Osteoclast-like CHEMBL614359 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| CTLL CHEMBL614565 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 1.78 | nM | 8.75 | In vitro growth factor-independent proliferation against murine leukemia L1210 w... | - |
| Osteoclast-like | IC50 | = | 120.0 | nM | 6.92 | In vitro growth factor-dependent proliferation against murine bone marrow cell w... | - |
| CTLL | IC50 | = | 400.0 | nM | 6.4 | In vitro interleukin-2-dependent proliferation of the murine cytotoxlc T cell li... | - |
| Jurkat | IC50 | = | 700.0 | nM | 6.16 | In vitro growth factor-independent proliferation against human leukemia T cell l... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80540-0 | Osteoclast-like | 1 |
| - | 10.1016/S0960-894X(01)80540-0 | Jurkat | 1 |
| - | 10.1016/S0960-894X(01)80540-0 | CTLL | 1 |
| - | 10.1016/S0960-894X(01)80540-0 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine