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Compound Detail

CHEMBL1464477

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Cc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1464477
Phase Preclinical
Structure Type MOL
InChI Key NUKHSIDVEMUYCP-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)
4.86
ALogP
4
HBA
0
HBD
43.6
PSA (Ų)
0.50
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 C19H15BrN4
MW 379.26
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.80

Activity Summary

EC50 4 meas. best 5.15
IC50 4 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 55
CHEMBL1075322
 IC50 5.91 5.785 1240.0 2
Cannabinoid receptor 1
CHEMBL218
 IC50 5.53 5.53 2940.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.15 4.59 7091.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.13 5.13 7368.0 1
Cannabinoid receptor 2
CHEMBL253
 IC50 4.62 4.62 23800.0 1
Streptococcus
CHEMBL612313
 EC50 4.33 4.33 46851.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 55 IC50 = 1240.0 nM 5.91 PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... -
G-protein coupled receptor 55 IC50 = 2206.46 nM 5.66 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -
Cannabinoid receptor 1 IC50 = 2940.0 nM 5.53 PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 usin... -
Streptokinase A EC50 = 7091.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 7368.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Cannabinoid receptor 2 IC50 = 23800.0 nM 4.62 PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 usin... -
Streptococcus EC50 = 46851.0 nM 4.33 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptokinase A EC50 = 94122.0 nM 4.03 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -

Data from ChEMBL 36 via Core Engine