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Compound Detail

CHEMBL243866

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CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccc5ccc(F)cc5c4C3=O)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243866
Phase Preclinical
Structure Type MOL
InChI Key QPJSKVVDVIYOKV-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
5.50
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.42
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34FN3O3
MW 515.63
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.94

Activity Summary

Ki 6 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.3 8.545 0.5 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.41 8.115 3.9 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.33 6.95 46.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.5 nM 9.3 Displacement of [125]HEAT from human adrenergic alpha-1d receptor expressed in C... 17254786
Alpha-1A adrenergic receptor Ki = 3.9 nM 8.41 Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in C... 17254786
Alpha-1A adrenergic receptor Ki = 15.0 nM 7.82 Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in C... 17254786
Alpha-1D adrenergic receptor Ki = 16.4 nM 7.79 Displacement of [125]HEAT from human adrenergic alpha-1d receptor expressed in C... 17254786
Alpha-1B adrenergic receptor Ki = 46.5 nM 7.33 Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in C... 17254786
Alpha-1B adrenergic receptor Ki = 269.0 nM 6.57 Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in C... 17254786

Literature References

PubMed DOI Target Context # Activities
17254786 10.1016/j.bmcl.2006.12.111 Alpha-1A adrenergic receptor 2
17254786 10.1016/j.bmcl.2006.12.111 Alpha-1B adrenergic receptor 2
17254786 10.1016/j.bmcl.2006.12.111 Alpha-1D adrenergic receptor 2
17254786 10.1016/j.bmcl.2006.12.111 Adrenergic receptors; alpha-1 A & B 2
17254786 10.1016/j.bmcl.2006.12.111 Unchecked 2

Data from ChEMBL 36 via Core Engine