Compound Detail
CHEMBL2017291
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Basic Information
| ChEMBL ID | CHEMBL2017291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUVUVNZRUGEAHB-CYBMUJFWSA-N |
36
Targets
189
Activities
4
Assay Types
30
PK Parameters
20
Publications
1
Known Names
Molecular Properties
415.4
MW (Da)
4.16
ALogP
7
HBA
1
HBD
98.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 167 meas. best 7.82
Kd 11 meas. best 7.7
Ki 10 meas. best 8.14
EC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 3 CHEMBL1795186 | Ki | 8.14 | 7.895 | 7.2 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.05 | 7.3317 | 9.0 | 6 |
| Bromodomain-containing protein 2 CHEMBL1293289 | Ki | 8.05 | 7.675 | 9.0 | 2 |
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 7.82 | 6.5818 | 15.0 | 17 |
| NOMO-1 CHEMBL2366198 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Bromodomain testis-specific protein CHEMBL1795185 | IC50 | 7.82 | 6.4158 | 15.0 | 12 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.82 | 6.7453 | 15.0 | 45 |
| Bromodomain-containing protein 2 CHEMBL1293289 | IC50 | 7.82 | 6.4582 | 15.0 | 17 |
| Bromodomain-containing protein 3 CHEMBL1795186 | Kd | 7.7 | 7.58 | 20.0 | 4 |
| MV4-11 CHEMBL613835 | IC50 | 7.58 | 6.9575 | 26.0 | 8 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 6.628 | 30.0 | 5 |
| C-C motif chemokine 2 CHEMBL1649052 | IC50 | 7.4 | 7.05 | 39.8 | 2 |
| PBMC CHEMBL613107 | IC50 | 7.4 | 7.0 | 39.8 | 3 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 7.28 | 6.9875 | 52.8 | 4 |
| Bromodomain-containing protein 2 CHEMBL1293289 | Kd | 7.26 | 7.205 | 54.8 | 2 |
| MOLM-13 CHEMBL3706572 | IC50 | 6.92 | 6.78 | 120.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 6.9 | 6.5533 | 125.9 | 3 |
| THP-1 CHEMBL614245 | IC50 | 6.87 | 6.87 | 134.2 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 6.72 | 6.72 | 192.0 | 1 |
| Blood CHEMBL613416 | IC50 | 6.7 | 6.255 | 199.5 | 6 |
| Mus musculus CHEMBL375 | IC50 | 6.64 | 6.64 | 228.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.52 | 6.52 | 299.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.03 | 6.03 | 945.0 | 1 |
| HEL CHEMBL613888 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Blood CHEMBL613615 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| Voltage-dependent P/Q-type calcium channel subunit alpha-1A CHEMBL4266 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| Acetylcholine receptor subunit alpha CHEMBL4808 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| CREB-binding protein CHEMBL5747 | Kd | 5.51 | 5.51 | 3084.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 5.44 | 5.4267 | 3630.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.38 | 5.152 | 4170.0 | 5 |
| Unchecked CHEMBL612545 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.01 | 4.8 | 9700.0 | 8 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 4.8 | 10000.0 | 3 |
| Substance-P receptor CHEMBL249 | IC50 | 4.9 | 4.9 | 12600.0 | 2 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 4.9 | 4.9 | 12600.0 | 2 |
| Potassium voltage-gated channel subfamily A member 5 CHEMBL4306 | IC50 | 4.8 | 4.8 | 15800.0 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.78 | 4.78 | 16596.0 | 1 |
| MEG-01 CHEMBL2366084 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 4.5 | 4.5 | 31600.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.42 | 4.42 | 38020.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH3 CHEMBL2363017 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.3 | 4.3 | 50000.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.1 | 4.1 | 79400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 282506.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6231.75 | ng.hr.mL-1 | Mus musculus |
| AUC | 6356.39 | ng.hr.mL-1 | Mus musculus |
| AUC | 7561.19 | ng.hr.mL-1 | Mus musculus |
| AUC | 7935.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 955.53 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 997.08 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1163.26 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1204.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 457.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 498.54 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 207.72 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 124.63 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 282090.55 | ng.hr.mL-1 | Mus musculus |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 15.0 | mL.min-1.kg-1 | Sus scrofa |
| CL | 38.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.86 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.86 | mL.min-1.kg-1 | Sus scrofa |
| CL | 9.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.86 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.53 | mL.min-1.kg-1 | Sus scrofa |
| CL | 17.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.53 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.24 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 3.39 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 7.59 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine