Compound Detail
CHEMBL1236871
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Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
Basic Information
| ChEMBL ID | CHEMBL1236871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOLRXYBFRBKBAG-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
2.61
ALogP
7
HBA
3
HBD
116.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.21 | 7.7767 | 0.6 | 3 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.44 | 7.94 | 3.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2320.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 962.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 35.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1051.71 | nM | Rattus norvegicus |
| Cmax | 107.98 | nM | Rattus norvegicus |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 6.3 | hr | Rattus norvegicus |
| Vd | 11.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.61 | nM | 9.21 | Antiproliferative activity against mouse BA/F3 cells expressing wild type BCR-AB... | 21561767 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 3.6 | nM | 8.44 | Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1... | 21561767 |
| NON-PROTEIN TARGET | IC50 | = | 5.8 | nM | 8.24 | Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant | 21561767 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate afte... | 21561767 |
| NON-PROTEIN TARGET | IC50 | = | 1320.0 | nM | 5.88 | Antiproliferative activity against BCR-ABL-negative parental mouse BA/F3 cells | 21561767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21561767 | 10.1016/j.bmcl.2011.04.060 | Rattus norvegicus | 9 |
| 21561767 | 10.1016/j.bmcl.2011.04.060 | NON-PROTEIN TARGET | 3 |
| 21561767 | 10.1016/j.bmcl.2011.04.060 | Tyrosine-protein kinase ABL1 | 2 |
| 21561767 | 10.1016/j.bmcl.2011.04.060 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine