Compound Detail
CHEMBL5966664
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C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(=O)OC)ccc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1
Basic Information
| ChEMBL ID | CHEMBL5966664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTOFWJWVXHASRF-PMERELPUSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
868.9
MW (Da)
5.32
ALogP
15
HBA
3
HBD
214.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 9.85 | 9.032 | 0.1 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.14 | nM | 9.85 | SKBR3 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds a... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.55 | nM | 9.26 | JIMT1 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds a... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.83 | nM | 9.08 | BT474 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds a... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 2.9 | nM | 8.54 | NCI-N87 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 3.7 | nM | 8.43 | MCF7 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds an... | - |
Data from ChEMBL 36 via Core Engine