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Compound Detail

CHEMBL3718788

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CC1CCCCC1NC(=O)c1cc(Cl)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718788
Phase Preclinical
Structure Type MOL
InChI Key NRCGBTNKVHZSDR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

286.2
MW (Da)
4.30
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17Cl2NO
MW 286.20
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.47

Activity Summary

EC50 3 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 6.2 6.2 630.0 1
T1R2/T1R3
CHEMBL3832642
 EC50 6.2 6.2 630.0 1
Unchecked
CHEMBL612545
 EC50 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R2/T1R3 EC50 = 630.0 nM 6.2 Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Gal... -
T1R1/T1R3 EC50 = 630.0 nM 6.2 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -
Unchecked EC50 = 630.0 nM 6.2 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine