Compound Detail
CHEMBL5439010
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCNC(=O)COc4c(Br)cc(/C=C5\C(=O)Nc6ccc(I)cc65)cc4Br)nc(C)c3c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL5439010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYPQUTISFKWFMK-DXJNIWACSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
999.5
MW (Da)
7.78
ALogP
9
HBA
3
HBD
149.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Kd 2 meas. best 7.25
EC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta CHEMBL3860 | Kd | 7.25 | 7.25 | 56.0 | 1 |
| Microtubule-associated proteins 1A/1B light chain 3B CHEMBL4879514 | Kd | 6.73 | 6.73 | 187.0 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| LC3-B-PDEdelta CHEMBL5482984 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | Kd | = | 56.0 | nM | 7.25 | Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant ... | 38229750 |
| Microtubule-associated proteins 1A/1B light chain 3B | Kd | = | 187.0 | nM | 6.73 | Binding affinity to LC3-B (unknown origin) assessed as dissociation constant by ... | 38229750 |
| CAPAN-1 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human CAPAN-1 cells harboring KRAS mutant ass... | 38229750 |
| MIA PaCa-2 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS mutant ... | 38229750 |
| LC3-B-PDEdelta | EC50 | = | 1700.0 | nM | 5.77 | Induction of autophagic protein LC3-B mediated PDEdelta degradation in human MIA... | 38229750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38229750 | 10.1021/acsmedchemlett.3c00161 | LC3-B-PDEdelta | 10 |
| 38229750 | 10.1021/acsmedchemlett.3c00161 | MIA PaCa-2 | 7 |
| 38229750 | 10.1021/acsmedchemlett.3c00161 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | 2 |
| 38229750 | 10.1021/acsmedchemlett.3c00161 | CAPAN-1 | 1 |
| 38229750 | 10.1021/acsmedchemlett.3c00161 | Microtubule-associated proteins 1A/1B light chain 3B | 1 |
| 38229750 | 10.1021/acsmedchemlett.3c00161 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine