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Compound Detail

CHEMBL1159711

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CC(C)(C)NCC(O)c1cc(Cl)c(O)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1159711
Phase Preclinical
Structure Type MOL
InChI Key YCDVEEJCUBEZMD-UHFFFAOYSA-N

Known Names

VUF8303
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
1
Known Names

Molecular Properties

278.2
MW (Da)
3.12
ALogP
3
HBA
3
HBD
52.5
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 C12H17Cl2NO2
MW 278.18
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.05

Activity Summary

Kd 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL3373
 Kd 5.71 5.71 1950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 1950.0 nM 5.71 Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]di... 2993621

Literature References

PubMed DOI Target Context # Activities
2870189 10.1021/jm00154a020 Beta-2 adrenergic receptor 4
2993621 10.1021/jm00147a037 Beta-2 adrenergic receptor 2
2836587 10.1021/jm00401a004 Beta-2 adrenergic receptor 2
2870189 10.1021/jm00154a020 ADMET 1
2870189 10.1021/jm00154a020 No relevant target 1

Data from ChEMBL 36 via Core Engine