Compound Detail
CHEMBL5095043
ATAMPARIB Phase I
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Phase I
C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5095043 |
| Name | ATAMPARIB |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | UQZCQKXJAXKZQH-LBPRGKRZSA-N |
16
Targets
51
Activities
2
Assay Types
30
PK Parameters
20
Publications
4
Known Names
2
Indications
Molecular Properties
523.4
MW (Da)
2.15
ALogP
8
HBA
2
HBD
116.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Carcinoma, Non-Small-Cell Lung Neoplasms
Activity Summary
IC50 49 meas. best 8.52
Kd 2 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | Kd | 9.66 | 9.66 | 0.2 | 2 |
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 8.52 | 8.404 | 3.0 | 10 |
| NCI-H1373 CHEMBL4296389 | IC50 | 8.32 | 7.34 | 4.8 | 5 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.28 | 7.8533 | 5.3 | 6 |
| Protein mono-ADP-ribosyltransferase PARP12 CHEMBL2429709 | IC50 | 7.6 | 7.59 | 25.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.54 | 7.395 | 29.0 | 6 |
| MV4-11 CHEMBL613835 | IC50 | 6.29 | 5.695 | 510.0 | 2 |
| U-937 CHEMBL612794 | IC50 | 6.14 | 5.41 | 730.0 | 2 |
| Protein mono-ADP-ribosyltransferase PARP3 CHEMBL5083 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP11 CHEMBL2380189 | IC50 | 5.64 | 5.64 | 2281.0 | 2 |
| Protein mono-ADP-ribosyltransferase PARP14 CHEMBL2176777 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| CT26 CHEMBL613866 | IC50 | 5.64 | 5.255 | 2310.0 | 4 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.5 | 5.5 | 3130.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 5.46 | 5.3775 | 3446.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 5.34 | 5.34 | 4540.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP4 CHEMBL6142 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP16 CHEMBL4105981 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 256.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 656.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 470.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 617.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4694.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 5508.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 67.05 | mL.min-1.kg-1 | Mus musculus |
| CL | 259.29 | mL.min-1.kg-1 | Mus musculus |
| CL | 67.05 | mL.min-1.kg-1 | Mus musculus |
| CL | 72.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 16.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 23.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 94.8 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 17.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 110.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 345.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1446202047990.22 | nM | Mus musculus |
| Cmax | 2495605991135.56 | nM | Mus musculus |
| Cmax | 1900886.44 | nM | Mus musculus |
| Cmax | 3433058.23 | nM | Canis lupus familiaris |
| F | 25.67 | % | Mus musculus |
| F | 25.67 | % | Mus musculus |
| F | 26.2 | % | Mus musculus |
| F | 23.4 | % | Canis lupus familiaris |
| MRT | 0.2 | hr | Mus musculus |
| MRT | 0.9 | hr | Mus musculus |
| T1/2 | 0.15 | hr | Mus musculus |
| T1/2 | 0.9 | hr | Mus musculus |
| T1/2 | 0.2 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine