Compound Detail
CHEMBL5555717
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COc1cccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C6CC6)c45)CC3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5555717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEVYGJZIWQEHME-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
5.83
ALogP
4
HBA
2
HBD
83.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Ki 2 meas. best 8.3
EC50 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 2 CHEMBL5932 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| LIM domain kinase 1 CHEMBL3836 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| KHOS/NP CHEMBL612598 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 2 | Ki | = | 5.0 | nM | 8.3 | Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScr... | 38669909 |
| LIM domain kinase 1 | Ki | = | 22.0 | nM | 7.66 | Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScr... | 38669909 |
| KHOS/NP | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human KHOS/NP cells assessed as inhibition of cell growth i... | 38669909 |
| U2OS | IC50 | = | 9500.0 | nM | 5.02 | Cytotoxicity against human U2OS cells assessed as inhibition of cell growth incu... | 38669909 |
| HeLa | EC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human HeLa cells assessed as induction of cell death measur... | 38669909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38669909 | 10.1016/j.ejmech.2024.116391 | HeLa | 3 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | U2OS | 3 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | KHOS/NP | 3 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | LIM domain kinase 1 | 2 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | LIM domain kinase 2 | 2 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | Unchecked | 2 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | Mast/stem cell growth factor receptor Kit | 2 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | Rho-associated protein kinase 1 | 1 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | Rho-associated protein kinase 2 | 1 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | Fibroblast | 1 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | Platelet-derived growth factor receptor beta | 1 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | Focal adhesion kinase 1 | 1 |
| 38669909 | 10.1016/j.ejmech.2024.116391 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine