Compound Detail
CHEMBL4538610
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COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCC2)s1
Basic Information
| ChEMBL ID | CHEMBL4538610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJFKSXHAFLCLLP-CALCHBBNSA-N |
11
Targets
18
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.44
ALogP
8
HBA
3
HBD
91.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 16 meas. best 6.33
Kd 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | Kd | 6.44 | 6.435 | 366.0 | 2 |
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| BCL-6/NCOR2 CHEMBL4523673 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| SUD4 CHEMBL613711 | IC50 | 6.04 | 6.02 | 920.0 | 2 |
| DOHH-2 CHEMBL2366181 | IC50 | 6.0 | 5.96 | 1000.0 | 2 |
| Farage CHEMBL4483236 | IC50 | 6.0 | 5.95 | 1000.0 | 2 |
| OCI-Ly7 CHEMBL4523564 | IC50 | 6.0 | 5.895 | 1000.0 | 2 |
| Toledo CHEMBL4296505 | IC50 | 5.49 | 5.485 | 3250.0 | 2 |
| PNT1A CHEMBL4513131 | IC50 | 5.09 | 5.09 | 8130.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.58 | 4.58 | 26400.0 | 1 |
| NCM460 CHEMBL4483264 | IC50 | 4.49 | 4.49 | 32400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 9.6 | mL.min-1.g-1 | Mus musculus |
| CL | 38.0 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.076 | - | Homo sapiens |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine