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Compound Detail

CHEMBL103784

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COc1cccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103784
Phase Preclinical
Structure Type MOL
InChI Key HISLBQUHLBEWBG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
3.38
ALogP
6
HBA
4
HBD
107.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O5S
MW 456.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

Ki 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 Ki 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor Ki = 230.0 nM 6.64 Binding affinity against CHO cells transfected with human beta-3 adrenergic rece... 11714605

Literature References

PubMed DOI Target Context # Activities
11714605 10.1016/s0960-894x(01)00628-x Beta-3 adrenergic receptor 2
11714605 10.1016/s0960-894x(01)00628-x Adrenergic receptor beta; ADRB1 & ADRB3 1
11714605 10.1016/s0960-894x(01)00628-x Beta-2 adrenergic receptor and beta-3 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine