Compound Detail
CHEMBL3597225
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CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3597225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDTYYQFIZIITDX-QZUNEPJCSA-M |
| Parent Compound | CHEMBL3598157 |
| Active Moiety | CHEMBL3598157 |
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
860.0
MW (Da)
8.16
ALogP
15
HBA
4
HBD
227.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
34
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.05 | 4.655 | 9000.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 4.8 | 4.66 | 16000.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.75 | 4.55 | 18000.0 | 2 |
| K562 CHEMBL385 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19368.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1875.56 | nM | Mus musculus |
| T1/2 | 14.2 | hr | Mus musculus |
| Tmax | 2.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9000.0 | nM | 5.05 | Antiproliferative activity against human KG1 cells assessed as cell growth inhib... | 25960323 |
| HL-60 | IC50 | = | 16000.0 | nM | 4.8 | Antiproliferative activity against human HL60 cells assessed as cell growth inhi... | 25960323 |
| MCF7 | IC50 | = | 18000.0 | nM | 4.75 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 25960323 |
| HL-60 | IC50 | = | 30000.0 | nM | 4.52 | Antiproliferative activity against human HL60 cells assessed as cell growth inhi... | 25960323 |
| K562 | IC50 | = | 45000.0 | nM | 4.35 | Antiproliferative activity against human K562 cells assessed as cell growth inhi... | 25960323 |
| MCF7 | IC50 | = | 45000.0 | nM | 4.35 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 25960323 |
| NON-PROTEIN TARGET | IC50 | = | 55000.0 | nM | 4.26 | Antiproliferative activity against human KG1 cells assessed as cell growth inhib... | 25960323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25960323 | 10.1016/j.bmc.2015.04.059 | NON-PROTEIN TARGET | 5 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | Mus musculus | 5 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | Rattus norvegicus | 3 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | HL-60 | 2 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | MCF7 | 2 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | K562 | 2 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | Raji | 1 |
| 25960323 | 10.1016/j.bmc.2015.04.059 | ZR-75-1 | 1 |
Data from ChEMBL 36 via Core Engine