Compound Detail
CHEMBL4297454
ABBV-744 Phase I
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Phase I
CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4297454 |
| Name | ABBV-744 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | OEDSFMUSNZDJFD-UHFFFAOYSA-N |
10
Targets
49
Activities
3
Assay Types
30
PK Parameters
20
Publications
1
Known Names
2
Indications
Molecular Properties
491.6
MW (Da)
5.06
ALogP
5
HBA
3
HBD
96.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Leukemia, Myeloid, Acute Primary Myelofibrosis
Activity Summary
IC50 29 meas. best 9.19
Ki 16 meas. best 9.0
Kd 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 9.19 | 7.45 | 0.7 | 11 |
| Bromodomain-containing protein 2 CHEMBL1293289 | IC50 | 9.1 | 7.788 | 0.8 | 5 |
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 9.06 | 8.0233 | 0.9 | 3 |
| Bromodomain testis-specific protein CHEMBL1795185 | Ki | 9.0 | 7.52 | 1.0 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.85 | 7.53 | 1.4 | 10 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 8.8 | 7.31 | 1.6 | 4 |
| Bromodomain-containing protein 2 CHEMBL1293289 | Ki | 8.34 | 7.135 | 4.6 | 2 |
| Bromodomain-containing protein 3 CHEMBL1795186 | Ki | 8.31 | 6.905 | 4.9 | 2 |
| SKM-1 CHEMBL2366085 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.82 | 7.16 | 15.0 | 4 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.55 | 5.53 | 2800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 293.2 | - | Chlorocebus sabaeus |
| AUC | 200.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 3800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 460.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2350.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 120.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1050.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 14.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 143.33 | mL.min-1.kg-1 | Homo sapiens |
| CL | 750.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 200.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.67 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 4.833 | mL.min-1.kg-1 | Mus musculus |
| CL | 11.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | - | - | Rattus norvegicus |
| Cmax | 427.21 | nM | Mus musculus |
| Cmax | 24.41 | nM | Rattus norvegicus |
| Cmax | 235.98 | nM | Canis lupus familiaris |
| Cmax | 10.17 | nM | Macaca mulatta |
| F | 58.0 | % | Mus musculus |
| F | 24.0 | % | Rattus norvegicus |
| F | 77.0 | % | Canis lupus familiaris |
| F | 7.0 | % | Macaca mulatta |
| F | 24.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Macaca mulatta |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| T1/2 | 4.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine