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Compound Detail

CHEMBL220781

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COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccccc43)c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220781
Phase Preclinical
Structure Type MOL
InChI Key NFPVLBNNIZXLMJ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.74
ALogP
7
HBA
1
HBD
70.6
PSA (Ų)
0.52
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 C23H24N4O3S
MW 436.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.55

Activity Summary

Ki 6 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.9 8.9 1.3 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.48 8.48 3.3 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.05 8.05 8.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 1.259 nM 8.9 Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expr... 17027264
Alpha-1D adrenergic receptor Ki = 1.259 nM 8.9 Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cel... 24992070
Alpha-1A adrenergic receptor Ki = 3.311 nM 8.48 Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expr... 17027264
Alpha-1A adrenergic receptor Ki = 3.311 nM 8.48 Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cel... 24992070
Alpha-1B adrenergic receptor Ki = 8.913 nM 8.05 Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expr... 17027264
Alpha-1B adrenergic receptor Ki = 8.913 nM 8.05 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 2
24992070 10.1016/j.ejmech.2014.06.057 Alpha-1B adrenergic receptor 2
24992070 10.1016/j.ejmech.2014.06.057 Alpha-1D adrenergic receptor 2

Data from ChEMBL 36 via Core Engine