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Compound Detail

CHEMBL1431953

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Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1431953
Phase Preclinical
Structure Type MOL
InChI Key SRFXJTJKQWBUMX-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.1
MW (Da)
5.32
ALogP
4
HBA
0
HBD
43.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12Br2N4
MW 444.13
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.74

Activity Summary

IC50 5 meas. best 6.05
EC50 4 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 55
CHEMBL1075322
 IC50 6.05 6.045 893.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.51 5.115 3071.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.45 5.45 3527.0 1
Cannabinoid receptor 1
CHEMBL218
 IC50 4.86 4.86 13900.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2
CHEMBL2096976
 IC50 4.84 4.84 14527.0 1
Photoreceptor-specific nuclear receptor
CHEMBL4374
 IC50 4.72 4.72 18815.0 1
Streptococcus
CHEMBL612313
 EC50 4.55 4.55 28443.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 55 IC50 = 893.0 nM 6.05 PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... -
G-protein coupled receptor 55 IC50 = 914.99 nM 6.04 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -
Streptokinase A EC50 = 3071.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 3527.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Cannabinoid receptor 1 IC50 = 13900.0 nM 4.86 PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 usin... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 IC50 = 14527.0 nM 4.84 PUBCHEM_BIOASSAY: Counterscreen for NR2E3 inverse agonists: TR-FRET-based bioche... -
Streptokinase A EC50 = 19185.0 nM 4.72 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Photoreceptor-specific nuclear receptor IC50 = 18815.0 nM 4.72 PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay ... -
Streptococcus EC50 = 28443.0 nM 4.55 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine