Compound Detail
CHEMBL5939267
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COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)n5ccc6cc(N)ccc65)n(C)c4)n(C)c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
Basic Information
| ChEMBL ID | CHEMBL5939267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOCWFVHBXZZUFO-HKBQPEDESA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
861.9
MW (Da)
5.92
ALogP
14
HBA
4
HBD
214.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 10.22 | 9.328 | 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 | = | 0.06 | nM | 10.22 | SKBR3 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds a... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.29 | nM | 9.54 | NCI-N87 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.63 | nM | 9.2 | BT474 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds a... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1.1 | nM | 8.96 | JIMT1 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds a... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1.9 | nM | 8.72 | MCF7 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds an... | - |
Data from ChEMBL 36 via Core Engine