Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1389982

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Oc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1389982
Phase Preclinical
Structure Type MOL
InChI Key XVUVVFWKJOVPBV-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
5.25
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17NO
MW 311.38
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.29

Activity Summary

IC50 5 meas. best 5.28
EC50 4 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 5.28 5.28 5224.0 1
Unchecked
CHEMBL612545
 IC50 5.14 4.8033 7310.0 3
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 5.11 5.11 7683.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.08 4.82 8401.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.0 5.0 10038.0 1
Streptococcus
CHEMBL612313
 EC50 4.27 4.27 53574.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 2 IC50 = 5224.0 nM 5.28 PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of ne... -
Unchecked IC50 = 7310.0 nM 5.14 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Neuropeptide Y receptor type 1 IC50 = 7683.0 nM 5.11 PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NP... -
Streptokinase A EC50 = 8401.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 10038.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 16769.0 nM 4.78 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Streptokinase A EC50 = 27782.0 nM 4.56 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Unchecked IC50 = 32430.0 nM 4.49 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Streptococcus EC50 = 53574.0 nM 4.27 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine