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Compound Detail

CHEMBL1630938

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COc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630938
Phase Preclinical
Structure Type MOL
InChI Key UZJCBXIOEQNDPF-MRXNPFEDSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
2.73
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N2O5S
MW 422.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.04

Activity Summary

Ki 6 meas. best 9.61
Kd 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.61 9.61 0.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.47 9.47 0.3 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 9.3 9.3 0.5 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.72 8.72 1.9 1
Unchecked
CHEMBL612545
 Ki 8.0 6.5 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.2455 nM 9.61 Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO c... 20934789
Alpha-1A adrenergic receptor Ki = 0.3388 nM 9.47 Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO ce... 20934789
Alpha-1D adrenergic receptor Kd = 0.5012 nM 9.3 Antagonist activity at Alpha-1D adrenoceptor in Wistar rat thoracic aorta assess... 20934789
Alpha-1B adrenergic receptor Ki = 1.905 nM 8.72 Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO c... 20934789
Unchecked Ki = 10.0 nM 8.0 Selectivity ratio of Ki for human Alpha-1D adrenoceptor to Ki for human alpha1B ... 20934789
Unchecked Ki = 10000.0 nM 5.0 Selectivity ratio of Ki for human alpha1A adrenoceptor to Ki for human Alpha-1B ... 20934789

Literature References

PubMed DOI Target Context # Activities
20934789 10.1016/j.ejmech.2010.09.042 Unchecked 12
20934789 10.1016/j.ejmech.2010.09.042 Alpha-1D adrenergic receptor 2
20934789 10.1016/j.ejmech.2010.09.042 Alpha-1B adrenergic receptor 2
20934789 10.1016/j.ejmech.2010.09.042 Alpha-1A adrenergic receptor 2

Data from ChEMBL 36 via Core Engine