Compound Detail
CHEMBL4285417
CERALASERTIB 🧪 Phase III
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🧪 Phase III
C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1
Basic Information
| ChEMBL ID | CHEMBL4285417 |
| Name | CERALASERTIB |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | OHUHVTCQTUDPIJ-JYCIKRDWSA-N |
18
Targets
35
Activities
3
Assay Types
13
PK Parameters
20
Publications
5
Known Names
20
Indications
1
Mechanisms
Molecular Properties
412.5
MW (Da)
2.86
ALogP
7
HBA
2
HBD
107.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Serine-protein kinase ATR inhibitor | INHIBITOR | Serine/threonine-protein kinase ATR | ✓ | ✓ |
Indications
Carcinoma, Non-Small-Cell Lung Adenocarcinoma Bile Duct Neoplasms Breast Neoplasms Breast Neoplasms Breast Neoplasms Carcinoma Carcinoma, Squamous Cell Carcinoma, Squamous Cell Cholangiocarcinoma Melanoma Neoplasms Neoplasms Osteosarcoma Ovarian Neoplasms Prostatic Neoplasms, Castration-Resistant Small Cell Lung Carcinoma Triple Negative Breast Neoplasms Leukemia, Lymphocytic, Chronic, B-Cell Leukemia, Prolymphocytic
Activity Summary
IC50 30 meas. best 9.0
Kd 4 meas. best 6.76
Ki 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 9.0 | 7.7525 | 1.0 | 8 |
| ATR/ATRIP CHEMBL4106138 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | Kd | 6.76 | 6.17 | 175.0 | 4 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.43 | 5.6967 | 370.0 | 3 |
| LoVo CHEMBL614721 | IC50 | 6.42 | 6.1467 | 377.0 | 3 |
| OCI-Ly10 CHEMBL4483285 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Granta-519 CHEMBL4483240 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.95 | 5.695 | 1120.0 | 2 |
| NCI-H446 CHEMBL612440 | IC50 | 5.71 | 5.71 | 1960.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| SUD4 CHEMBL613711 | IC50 | 5.65 | 5.65 | 2260.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.59 | 5.59 | 2590.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.28 | 5.28 | 5280.0 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 5.26 | 5.26 | 5540.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.95 | 4.95 | 11280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37350.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 41583.0 | ng.hr.mL-1 | Mus musculus |
| CL | 22.0 | % | Rattus norvegicus |
| CL | 10.0 | % | Canis lupus familiaris |
| Cmax | 12.0 | ug.mL-1 | Mus musculus |
| F | 67.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| Fu | 0.26 | - | Homo sapiens |
| Fu | 0.54 | - | Mus musculus |
| T1/2 | 11.0 | hr | Homo sapiens |
| T1/2 | 1.93 | hr | Mus musculus |
| Tmax | 1.5 | hr | Homo sapiens |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine