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Compound Detail

CHEMBL220221

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COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccccc43)c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220221
Phase Preclinical
Structure Type MOL
InChI Key KRIXMAGTZZHFLF-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
3.75
ALogP
7
HBA
0
HBD
50.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O2S
MW 434.57
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.77

Activity Summary

Ki 6 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.4 9.4 0.4 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.83 8.83 1.5 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.76 7.76 17.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.3981 nM 9.4 Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expr... 17027264
Alpha-1D adrenergic receptor Ki = 0.3981 nM 9.4 Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cel... 24992070
Alpha-1A adrenergic receptor Ki = 1.479 nM 8.83 Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expr... 17027264
Alpha-1A adrenergic receptor Ki = 1.479 nM 8.83 Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cel... 24992070
Alpha-1B adrenergic receptor Ki = 17.38 nM 7.76 Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expr... 17027264
Alpha-1B adrenergic receptor Ki = 17.38 nM 7.76 Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cel... 24992070

Literature References

PubMed DOI Target Context # Activities
17027264 10.1016/j.bmcl.2006.09.034 Alpha-1A adrenergic receptor 2
17027264 10.1016/j.bmcl.2006.09.034 Alpha-1B adrenergic receptor 2
17027264 10.1016/j.bmcl.2006.09.034 Alpha-1D adrenergic receptor 2
24992070 10.1016/j.ejmech.2014.06.057 Alpha-1A adrenergic receptor 1
24992070 10.1016/j.ejmech.2014.06.057 Alpha-1B adrenergic receptor 1
24992070 10.1016/j.ejmech.2014.06.057 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine