Compound Detail
CHEMBL5596340
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Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCN(CCN5CCOCC5)S(=O)(=O)c5ccc(F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5596340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULWOGXVITYJIMJ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
15
PK Parameters
12
Publications
0
Known Names
Molecular Properties
990.6
MW (Da)
9.33
ALogP
10
HBA
1
HBD
118.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.28
Ki 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.08 | 5.08 | 8330.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 5.07 | 5.07 | 8520.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.05 | 5.05 | 8830.0 | 1 |
| H9c2 CHEMBL614576 | IC50 | 4.75 | 4.75 | 17940.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18660.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18763.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 54618.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 55820.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 30.6 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 46.53 | ug.mL-1 | Rattus norvegicus |
| Cmax | 6.24 | ug.mL-1 | Rattus norvegicus |
| F | 74.0 | % | Rattus norvegicus |
| MRT | 1.3 | hr | Rattus norvegicus |
| MRT | 7.03 | hr | Rattus norvegicus |
| T1/2 | 0.755 | hr | Rattus norvegicus |
| T1/2 | 4.9 | hr | Rattus norvegicus |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Tmax | 5.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 24.0 | nM | 7.62 | Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by... | 39121336 |
| HL-60 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human HL-60 cells assessed as growth inhibiti... | 39121336 |
| U-937 | IC50 | = | 8330.0 | nM | 5.08 | Antiproliferative activity against human U-937 cells assessed as growth inhibiti... | 39121336 |
| MOLM-13 | IC50 | = | 8520.0 | nM | 5.07 | Antiproliferative activity against human MOLM-13 cells assessed as growth inhibi... | 39121336 |
| THP-1 | IC50 | = | 8830.0 | nM | 5.05 | Antiproliferative activity against human THP-1 cells assessed as growth inhibiti... | 39121336 |
| H9c2 | IC50 | = | 17940.0 | nM | 4.75 | Cytotoxicity against rat H9c2 cells assessed as cell viability measured after 72... | 39121336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39121336 | 10.1021/acs.jmedchem.4c00643 | ADMET | 45 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | HL-60 | 19 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | THP-1 | 18 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | Apoptosis regulator Bcl-2 | 2 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | Bcl-2-like protein 1 | 1 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | Bcl-2-related protein A1 | 1 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | MOLM-13 | 1 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | U-937 | 1 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | H9c2 | 1 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine