Compound Detail
CHEMBL5596331
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Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C(=O)NCC5CC5)nn(C)c4Cn4cc(C)c5ccccc54)cccc23)cc(C)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5596331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUFPNABWMWXBPG-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
678.2
MW (Da)
8.00
ALogP
6
HBA
3
HBD
114.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.98
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.98 | 4.98 | 10480.0 | 1 |
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 | = | 100.0 | nM | 7.0 | Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by... | 39121336 |
| HL-60 | IC50 | = | 10480.0 | nM | 4.98 | Antiproliferative activity against human HL-60 cells assessed as growth inhibiti... | 39121336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39121336 | 10.1021/acs.jmedchem.4c00643 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine