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Compound Detail

CHEMBL1335318

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CCCCCOc1ccc(CN2CCOCC2)cc1Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1335318
Phase Preclinical
Structure Type MOL
InChI Key HKZYAJQOKPWRSR-UHFFFAOYSA-N
Parent Compound CHEMBL1616040
Active Moiety CHEMBL1616040
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

297.8
MW (Da)
3.74
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25Cl2NO2
MW 334.29
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.48

Activity Summary

EC50 4 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.14 6.0 731.0 3
H4
CHEMBL1075452
 EC50 4.45 4.45 35549.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 731.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... -
Unchecked EC50 = 1055.0 nM 5.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
Unchecked EC50 = 1304.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
H4 EC50 = 35549.0 nM 4.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine