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Compound Detail

CHEMBL1788223

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COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4N=C(SC)N32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1788223
Phase Preclinical
Structure Type MOL
InChI Key DVYBIZHLZSDANU-QGZVFWFLSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
3.31
ALogP
7
HBA
0
HBD
43.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5OS
MW 421.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.0 9.0 1.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 8.85 8.85 1.4 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 8.82 8.82 1.5 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.42 6.42 376.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.06 6.06 872.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 1.0 nM 9.0 Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of rat cortical m... 9703460
Alpha-1B adrenergic receptor Ki = 1.4 nM 8.85 Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver memb... 9703460
Alpha-1A adrenergic receptor Ki = 1.5 nM 8.82 Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxilla... 9703460
Alpha-2B adrenergic receptor Ki = 376.0 nM 6.42 Compound is evaluated for binding affinity towards Alpha-2B adrenergic receptor ... 9703460
Alpha-2A adrenergic receptor Ki = 872.0 nM 6.06 Compound is evaluated for binding affinity towards Alpha-2A adrenergic receptor ... 9703460
Adrenergic receptor alpha-2 Ki = 3500.0 nM 5.46 Displacement of clonidine from Alpha-2 adrenergic receptor of rat cortical membr... 9703460

Literature References

PubMed DOI Target Context # Activities
9703460 10.1021/jm970159v Adrenergic receptor alpha-1 1
9703460 10.1021/jm970159v Alpha-1A adrenergic receptor 1
9703460 10.1021/jm970159v Alpha-1B adrenergic receptor 1
9703460 10.1021/jm970159v Adrenergic receptor alpha-2 1
9703460 10.1021/jm970159v Alpha-2A adrenergic receptor 1
9703460 10.1021/jm970159v Alpha-2B adrenergic receptor 1
9703460 10.1021/jm970159v Unchecked 1

Data from ChEMBL 36 via Core Engine