Compound Detail
CHEMBL3350145
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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 | CHEMBL3350145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQKSHSFQQRCAFW-BIAYVQSQSA-N |
4
Targets
8
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 8 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 9.52 | 9.515 | 0.3 | 2 |
| CTLL CHEMBL614565 | IC50 | 8.1 | 8.05 | 8.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Osteoclast-like CHEMBL614359 | IC50 | 7.4 | 7.35 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 0.3 | nM | 9.52 | In vitro growth factor-independent proliferation against murine leukemia L1210 w... | - |
| L1210 | IC50 | = | 0.31 | nM | 9.51 | In vitro growth factor-independent proliferation against murine leukemia L1210 w... | - |
| CTLL | IC50 | = | 8.0 | nM | 8.1 | In vitro interleukin-2-dependent proliferation of the murine cytotoxlc T cell li... | - |
| Jurkat | IC50 | = | 10.0 | nM | 8.0 | In vitro growth factor-independent proliferation against human leukemia T cell l... | - |
| Jurkat | IC50 | = | 10.0 | nM | 8.0 | In vitro growth factor-independent proliferation against human leukemia T cell l... | - |
| CTLL | IC50 | = | 10.0 | nM | 8.0 | In vitro interleukin-2-dependent proliferation of the murine cytotoxlc T cell li... | - |
| Osteoclast-like | IC50 | = | 40.0 | nM | 7.4 | In vitro growth factor-dependent proliferation against murine bone marrow cell w... | - |
| Osteoclast-like | IC50 | = | 50.0 | nM | 7.3 | In vitro growth factor-dependent proliferation against murine bone marrow cell w... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80540-0 | Osteoclast-like | 2 |
| - | 10.1016/S0960-894X(01)80540-0 | Jurkat | 2 |
| - | 10.1016/S0960-894X(01)80540-0 | CTLL | 2 |
| - | 10.1016/S0960-894X(01)80540-0 | L1210 | 2 |
Data from ChEMBL 36 via Core Engine