Compound Detail
CHEMBL120954
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COc1cc(COC(=O)NCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc(OC)c1OC(=O)CCOCCOCCO
Basic Information
| ChEMBL ID | CHEMBL120954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUSSUQLJWANQAV-AXJQQTDNSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
912.9
MW (Da)
1.27
ALogP
20
HBA
7
HBD
307.6
PSA (Ų)
0.03
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 48.0 | hr | - |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 27.0 | nM | 7.57 | Compound was evaluated for cytotoxicity against P388 leukemia cell line. | 10479297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479297 | 10.1021/jm990166e | Mus musculus | 2 |
| 10479297 | 10.1021/jm990166e | ADMET | 1 |
| 10479297 | 10.1021/jm990166e | Rattus norvegicus | 1 |
| 10479297 | 10.1021/jm990166e | P388 | 1 |
Data from ChEMBL 36 via Core Engine