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Compound Detail

CHEMBL41994

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Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(F)c(F)c2)C(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41994
Phase Preclinical
Structure Type MOL
InChI Key HTUPLSKAYCKZRG-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
5.08
ALogP
3
HBA
1
HBD
56.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33F2N3O
MW 453.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

Ki 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.7 8.2333 2.0 3
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.05 5.94 900.0 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.8 5.6867 1600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 2.0 nM 8.7 Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor... 10937709
Alpha-1A adrenergic receptor Ki = 2.0 nM 8.7 Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor... 10937709
Alpha-1A adrenergic receptor Ki = 50.0 nM 7.3 Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor... 10937709
Alpha-1B adrenergic receptor Ki = 900.0 nM 6.05 Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor... 10937709
Alpha-1B adrenergic receptor Ki = 1200.0 nM 5.92 Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor... 10937709
Alpha-1B adrenergic receptor Ki = 1400.0 nM 5.85 Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor... 10937709
Alpha-1D adrenergic receptor Ki = 1600.0 nM 5.8 Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor... 10937709
Alpha-1D adrenergic receptor Ki = 2100.0 nM 5.68 Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor... 10937709
Alpha-1D adrenergic receptor Ki = 2600.0 nM 5.58 Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor... 10937709

Literature References

PubMed DOI Target Context # Activities
10937709 10.1016/s0960-894x(00)00307-3 Alpha-1A adrenergic receptor 3
10937709 10.1016/s0960-894x(00)00307-3 Alpha-1B adrenergic receptor 3
10937709 10.1016/s0960-894x(00)00307-3 Alpha-1D adrenergic receptor 3

Data from ChEMBL 36 via Core Engine