Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL313990

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1c2cc(Cl)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313990
Phase Preclinical
Structure Type MOL
InChI Key CAQYVHKVLYTXRT-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

490.0
MW (Da)
3.51
ALogP
7
HBA
0
HBD
92.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClN3O5S
MW 489.98
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.43

Activity Summary

Ki 7 meas. best 10.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 10.11 8.736 0.1 5
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.62 7.62 24.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.07 7.07 85.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.077 nM 10.11 Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralon... 9873563
Alpha-1A adrenergic receptor Ki = 0.17 nM 9.77 Compound was evaluated for its affinity for alpha 1a receptor in human prostate ... 9873563
Alpha-1A adrenergic receptor Ki = 0.24 nM 9.62 Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in dog ... 9873563
Alpha-1B adrenergic receptor Ki = 24.0 nM 7.62 Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralo... 9873563
Alpha-1A adrenergic receptor Ki = 74.0 nM 7.13 Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in dog ... 9873563
Alpha-1D adrenergic receptor Ki = 85.0 nM 7.07 Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralo... 9873563
Alpha-1A adrenergic receptor Ki = 90.0 nM 7.05 Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in huma... 9873563

Literature References

PubMed DOI Target Context # Activities
9873563 10.1016/s0960-894x(98)00446-6 Alpha-1A adrenergic receptor 9
9873563 10.1016/s0960-894x(98)00446-6 Canis familiaris 3
9873563 10.1016/s0960-894x(98)00446-6 Alpha-1D adrenergic receptor 1
9873563 10.1016/s0960-894x(98)00446-6 Alpha-1B adrenergic receptor 1
9873563 10.1016/s0960-894x(98)00446-6 Alpha adrenergic receptor (1a and 1d) 1
9873563 10.1016/s0960-894x(98)00446-6 Adrenergic receptors; alpha-1 A & B 1

Data from ChEMBL 36 via Core Engine