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Compound Detail

CHEMBL1630940

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COc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630940
Phase Preclinical
Structure Type MOL
InChI Key CPWQIBJELMVKCH-CQSZACIVSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
2.88
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.50
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 C20H25F3N2O5S
MW 462.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.20

Activity Summary

Ki 6 meas. best 9.22
Kd 3 meas. best 9.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 9.58 9.58 0.3 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.22 9.22 0.6 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.02 9.02 1.0 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 9.02 9.02 1.0 1
Unchecked
CHEMBL612545
 Ki 9.0 7.5 1.0 2
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 8.96 8.96 1.1 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.26 8.26 5.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Kd = 0.263 nM 9.58 Antagonist activity at alpha1A adrenoceptor in Wistar rat vas deferens assessed ... 20934789
Alpha-1A adrenergic receptor Ki = 0.6026 nM 9.22 Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO ce... 20934789
Alpha-1D adrenergic receptor Kd = 0.955 nM 9.02 Antagonist activity at Alpha-1D adrenoceptor in Wistar rat thoracic aorta assess... 20934789
Alpha-1D adrenergic receptor Ki = 0.955 nM 9.02 Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO c... 20934789
Unchecked Ki = 1.0 nM 9.0 Selectivity ratio of Ki for human alpha1A adrenoceptor to Ki for human Alpha-1B ... 20934789
Alpha-1B adrenergic receptor Kd = 1.096 nM 8.96 Antagonist activity at Alpha-1B adrenoceptor in Wistar rat spleen assessed as ph... 20934789
Alpha-1B adrenergic receptor Ki = 5.495 nM 8.26 Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO c... 20934789
Unchecked Ki = 1000.0 nM 6.0 Selectivity ratio of Ki for human Alpha-1D adrenoceptor to Ki for human alpha1B ... 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