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Compound Detail

CHEMBL1308845

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Cc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1308845
Phase Preclinical
Structure Type MOL
InChI Key DMEJNUZMDMKYGP-UHFFFAOYSA-N
Parent Compound CHEMBL1616638
Active Moiety CHEMBL1616638
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.7
MW (Da)
4.97
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.70
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 C19H21BrClNO5
MW 458.74
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.10

Activity Summary

EC50 5 meas. best 5.73
IC50 5 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.73 4.938 1857.0 5
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 5.29 5.29 5147.0 1
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 5.27 5.27 5388.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.2233 37550.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1857.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Neuropeptide Y receptor type 2 IC50 = 5147.0 nM 5.29 PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of ne... -
Neuropeptide Y receptor type 1 IC50 = 5388.0 nM 5.27 PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NP... -
Unchecked EC50 = 14270.0 nM 4.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 16545.0 nM 4.78 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 21430.0 nM 4.67 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 21857.0 nM 4.66 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 37550.0 nM 4.42 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 68570.0 nM 4.16 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 81664.0 nM 4.09 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine