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Compound Detail

CHEMBL350393

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COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)N(C)C)[C@H]3C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL350393
Phase Preclinical
Structure Type MOL
InChI Key RTWRVWUGWAZWTR-MNEFBYGVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
1.89
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29N3O3S
MW 379.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.22

Activity Summary

Ki 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 8.66 8.66 2.2 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.25 5.25 5623.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 2.188 nM 8.66 Binding affinity to alpha-2 adrenergic receptor determined by measurement of [3H... 1671705
Adrenergic receptor alpha-1 Ki = 5623.41 nM 5.25 Binding affinity to alpha-1 adrenergic receptor determined by measurement of [3H... 1671705

Literature References

PubMed DOI Target Context # Activities
1671705 10.1021/jm00106a036 Adrenergic receptor alpha-1 1
1671705 10.1021/jm00106a036 Adrenergic receptor alpha-2 1
1671705 10.1021/jm00106a036 Adrenergic receptor alpha 1

Data from ChEMBL 36 via Core Engine