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Compound Detail

CHEMBL11055

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COc1ccnc2c1CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1

Basic Information

ChEMBL ID CHEMBL11055
Phase Preclinical
Structure Type MOL
InChI Key INCOAMJITVISKS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
4.29
ALogP
3
HBA
0
HBD
42.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN2O2
MW 382.89
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
IC50 5.52 5.52 3040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 3040.0 nM 5.52 Concentration for inhibition of PAF-induced platelet aggregation in human platel... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80290-5 Homo sapiens 1
- 10.1016/S0960-894X(00)80290-5 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine