Compound Detail
CHEMBL4452530
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CC(C)[C@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N2CC(CCl)c3c2cc(O)c2[nH]c(C(N)=O)cc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4452530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZDMODJDEIAICS-YLRAJGTISA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
942.4
MW (Da)
0.63
ALogP
11
HBA
14
HBD
401.6
PSA (Ų)
0.03
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA CHEMBL2311221 | IC50 | 6.7 | 6.355 | 201.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA | IC50 | = | 201.0 | nM | 6.7 | DNA alkylating activity in human LNCAP cells exhibiting increased cathepsin B ac... | 32879717 |
| DNA | IC50 | = | 246.0 | nM | 6.61 | DNA alkylating activity in human MCF7 cells exhibiting increased cathepsin B act... | 32879717 |
| DNA | IC50 | = | 290.0 | nM | 6.54 | DNA alkylating activity in human SK-MEL-28 cells exhibiting increased cathepsin ... | 32879717 |
| DNA | IC50 | = | 309.0 | nM | 6.51 | DNA alkylating activity in human A549 cells exhibiting increased cathepsin B act... | 32879717 |
| DNA | IC50 | = | 476.0 | nM | 6.32 | DNA alkylating activity in human NCI-H292 cells exhibiting increased cathepsin B... | 32879717 |
| DNA | IC50 | = | 3560.0 | nM | 5.45 | DNA alkylating activity in human SKBR3 cells exhibiting increased cathepsin B ac... | 32879717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32879717 | 10.1039/C9MD00279K | DNA | 10 |
| 32879717 | 10.1039/C9MD00279K | ADMET | 1 |
| 32879717 | 10.1039/C9MD00279K | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine