Compound Detail
CHEMBL5518030
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CCCCCCCCCc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
Basic Information
| ChEMBL ID | CHEMBL5518030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEKTVRHJBCGHFJ-PMERELPUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
617.2
MW (Da)
7.01
ALogP
4
HBA
5
HBD
122.8
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 4.91 | 4.91 | 12240.0 | 1 |
| Protein-arginine deiminase type-4 CHEMBL6111 | IC50 | 4.85 | 4.85 | 13980.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.84 | 4.84 | 14320.0 | 1 |
| Protein-arginine deiminase type-2 CHEMBL1909487 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 7200.0 | nM | 5.14 | Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... | 38728549 |
| 4T1 | IC50 | = | 12240.0 | nM | 4.91 | Antiproliferative activity against mouse 4T1 cells assessed as inhibition of cel... | 38728549 |
| Protein-arginine deiminase type-4 | IC50 | = | 13980.0 | nM | 4.85 | Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester ... | 38728549 |
| MCF-10A | IC50 | = | 14320.0 | nM | 4.84 | Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth i... | 38728549 |
| Protein-arginine deiminase type-2 | IC50 | = | 16800.0 | nM | 4.78 | Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester ... | 38728549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38728549 | 10.1021/acs.jmedchem.4c00030 | Protein-arginine deiminase type-2 | 1 |
| 38728549 | 10.1021/acs.jmedchem.4c00030 | Protein-arginine deiminase type-4 | 1 |
| 38728549 | 10.1021/acs.jmedchem.4c00030 | 4T1 | 1 |
| 38728549 | 10.1021/acs.jmedchem.4c00030 | MDA-MB-468 | 1 |
| 38728549 | 10.1021/acs.jmedchem.4c00030 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine