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Compound Detail

CHEMBL1306267

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COc1ccccc1N1CCN(Cc2ccc(O)c3ncccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1306267
Phase Preclinical
Structure Type MOL
InChI Key LXKCKCXTVCHHDJ-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.27
ALogP
5
HBA
1
HBD
48.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O2
MW 349.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

EC50 7 meas. best 5.94
IC50 4 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 5.94 5.94 1160.0 1
Unchecked
CHEMBL612545
 EC50 5.71 5.1767 1952.0 6
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 4.72 4.72 19232.0 1
Unchecked
CHEMBL612545
 IC50 4.49 4.35 32510.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor NF-kappa-B complex EC50 = 1160.0 nM 5.94 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Unchecked EC50 = 1952.0 nM 5.71 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 2248.0 nM 5.65 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 2610.0 nM 5.58 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 12066.0 nM 4.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked EC50 = 14700.0 nM 4.83 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Mannose-6-phosphate isomerase IC50 = 19232.0 nM 4.72 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Unchecked IC50 = 32510.0 nM 4.49 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 38230.0 nM 4.42 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 42972.0 nM 4.37 PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... -
Unchecked IC50 = 71984.0 nM 4.14 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine