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Compound Detail

CHEMBL349004

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Cc1ccc2c(c1)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349004
Phase Preclinical
Structure Type MOL
InChI Key AJMASVRAQXEVCD-NJAFHUGGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.5
MW (Da)
2.34
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2O2S
MW 334.49
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.27

Activity Summary

Ki 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 9.15 9.15 0.7 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 4.89 4.89 12882.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 0.7079 nM 9.15 Binding affinity to alpha-2 adrenergic receptor determined by measurement of [3H... 1671705
Adrenergic receptor alpha-1 Ki = 12882.5 nM 4.89 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