Compound Detail
CHEMBL3961833
AZD-9898 Phase I
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Phase I
COc1nc(N(CC(C)(C)F)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3961833 |
| Name | AZD-9898 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | RVMWIVNHZMXEHS-UWVGGRQHSA-N |
1
Targets
4
Activities
1
Assay Types
15
PK Parameters
18
Publications
2
Known Names
1
Indications
Molecular Properties
457.8
MW (Da)
4.21
ALogP
6
HBA
1
HBD
92.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Asthma
Activity Summary
IC50 4 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene C4 synthase CHEMBL1743183 | IC50 | 9.55 | 9.1575 | 0.3 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2060280.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.6 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 349000.0 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 90.0 | % | Macaca fascicularis |
| Fu | 0.036 | - | Homo sapiens |
| Fu | 0.025 | - | Rattus norvegicus |
| Fu | 0.059 | - | Canis lupus familiaris |
| Fu | 0.03 | - | Macaca fascicularis |
| T1/2 | 26.0 | hr | Rattus norvegicus |
| T1/2 | 6.1 | hr | Canis lupus familiaris |
| T1/2 | 12.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene C4 synthase | IC50 | = | 0.28 | nM | 9.55 | Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X3... | 31415176 |
| Leukotriene C4 synthase | IC50 | = | 0.289 | nM | 9.54 | In Vitro hLTC4 Synthase Enzyme Assay (Test B): In the assay, LTC4 synthase catal... | - |
| Leukotriene C4 synthase | IC50 | = | 0.289 | nM | 9.54 | In Vitro hLTC4 Synthase Enzyme Assay: In the assay, LTC4 synthase catalyses the ... | - |
| Leukotriene C4 synthase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of L... | 31415176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31415176 | 10.1021/acs.jmedchem.9b00555 | ADMET | 24 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Leukotriene C4 synthase | 5 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Blood | 4 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | No relevant target | 2 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | A-type potassium channel modulatory protein KCNIP2 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | A-type voltage-gated potassium channel KCND3 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Potassium voltage-gated channel subfamily E member 1 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Potassium voltage-gated channel subfamily KQT member 1 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Sodium channel protein type 5 subunit alpha | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Cytochrome P450 2D6 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Cytochrome P450 3A4 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Cytochrome P450 2C19 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Cytochrome P450 2C9 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Cytochrome P450 1A2 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Unchecked | 1 |
| 31415176 | 10.1021/acs.jmedchem.9b00555 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine