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Compound Detail

CHEMBL405622

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CCc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405622
Phase Preclinical
Structure Type MOL
InChI Key OWEBPOZOUHRVAW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
4.50
ALogP
5
HBA
4
HBD
98.7
PSA (Ų)
0.30
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 C27H34N2O4S
MW 482.65
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.38

Activity Summary

Ki 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 Ki 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor Ki = 520.0 nM 6.28 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