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Compound Detail

CHEMBL5094754

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COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1.Cl.Cl

Basic Information

ChEMBL ID CHEMBL5094754
Phase Preclinical
Structure Type MOL
InChI Key VJGZNBYDSDEOED-FAVHNTAZSA-N
Parent Compound CHEMBL38288
Active Moiety CHEMBL38288
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

395.6
MW (Da)
3.52
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H35Cl2N3O2
MW 468.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.09

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5058564 Fibroblast 6
- 10.6019/CHEMBL5058564 U2OS 5
- 10.6019/CHEMBL5058564 HEK-293T 3
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2

Data from ChEMBL 36 via Core Engine