Compound Detail
CHEMBL3329685
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COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL3329685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMBIOHVKUZWBNM-YGCQTIHHSA-N |
| Parent Compound | CHEMBL3329684 |
| Active Moiety | CHEMBL3329684 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
4.06
ALogP
6
HBA
5
HBD
144.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLM-13 CHEMBL3706572 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.49 | 7.49 | 32.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLM-13 | IC50 | = | 0.5 | nM | 9.3 | Cytotoxicity against human MOLM13 cells assessed as cell viability after 48 hrs ... | 25089810 |
| MV4-11 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human MV4-11 cells assessed as cell viability after 48 hrs ... | 25089810 |
| NON-PROTEIN TARGET | IC50 | = | 2.8 | nM | 8.55 | Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... | 25089810 |
| THP-1 | IC50 | = | 32.2 | nM | 7.49 | Cytotoxicity against human THP1 cells assessed as cell viability after 48 hrs by... | 25089810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25089810 | 10.1016/j.ejmech.2014.07.108 | MV4-11 | 1 |
| 25089810 | 10.1016/j.ejmech.2014.07.108 | MOLM-13 | 1 |
| 25089810 | 10.1016/j.ejmech.2014.07.108 | THP-1 | 1 |
| 25089810 | 10.1016/j.ejmech.2014.07.108 | NON-PROTEIN TARGET | 1 |
| 25089810 | 10.1016/j.ejmech.2014.07.108 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine