Compound Detail
CHEMBL5395820
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C[C@@H](CN1CC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5395820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMPSOKZAIFFMLK-LBPRGKRZSA-N |
10
Targets
12
Activities
1
Assay Types
15
PK Parameters
14
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
1.68
ALogP
8
HBA
2
HBD
110.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 8.12 | 8.12 | 7.6 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 6.76 | 6.76 | 174.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 6.64 | 6.64 | 227.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708 | IC50 | 6.49 | 6.49 | 325.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP12 CHEMBL2429709 | IC50 | 6.34 | 6.34 | 453.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.26 | 6.26 | 546.0 | 1 |
| NCI-H1373 CHEMBL4296389 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP14 CHEMBL2176777 | IC50 | 5.66 | 5.66 | 2172.0 | 1 |
| CT26 CHEMBL613866 | IC50 | 4.89 | 4.8 | 12850.0 | 2 |
| Protein mono-ADP-ribosyltransferase PARP11 CHEMBL2380189 | IC50 | 4.49 | 4.49 | 32184.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 591.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 5663.5 | ng.hr.mL-1 | Mus musculus |
| CL | 29.02 | mL.min-1.kg-1 | Mus musculus |
| CL | 30.27 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 783205792654.41 | nM | Mus musculus |
| Cmax | 4303328531068.16 | nM | Mus musculus |
| F | 95.8 | % | Mus musculus |
| MRT | 1.68 | hr | Mus musculus |
| MRT | 1.97 | hr | Mus musculus |
| T1/2 | 1.44 | hr | Mus musculus |
| T1/2 | 1.74 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.58 | hr | Mus musculus |
| Vd | 3.659 | L.kg-1 | Mus musculus |
| Vd | 4.584 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36576395 | 10.1021/acs.jmedchem.2c01452 | ADMET | 22 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | CT26 | 17 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Protein mono-ADP-ribosyltransferase TIPARP | 6 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | NCI-H1373 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Poly [ADP-ribose] polymerase 1 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Poly [ADP-ribose] polymerase 2 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Poly [ADP-ribose] polymerase tankyrase-2 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Protein mono-ADP-ribosyltransferase PARP10 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Protein mono-ADP-ribosyltransferase PARP11 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Protein mono-ADP-ribosyltransferase PARP12 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Protein mono-ADP-ribosyltransferase PARP14 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | AML12 | 1 |
| 36576395 | 10.1021/acs.jmedchem.2c01452 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine