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Compound Detail

CHEMBL1366987

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Cc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1366987
Phase Preclinical
Structure Type MOL
InChI Key CKVUEBWMWPNVGO-UHFFFAOYSA-M
Parent Compound CHEMBL1616832
Active Moiety CHEMBL1616832
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
6.14
ALogP
2
HBA
0
HBD
21.2
PSA (Ų)
0.26
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 C26H18BrNOS
MW 472.41
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.06

Activity Summary

EC50 8 meas. best 5.19
IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1515.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.19 5.19 6519.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.18 4.84 6663.0 2
Neuropeptide Y receptor type 1
CHEMBL4777
 EC50 5.09 5.09 8195.0 1
Neuropeptide Y receptor type 2
CHEMBL4018
 EC50 4.94 4.94 11536.0 1
HEK293
CHEMBL614818
 EC50 4.91 4.91 12318.0 1
Streptococcus
CHEMBL612313
 EC50 4.63 4.63 23517.0 1
BJ
CHEMBL614358
 EC50 4.51 4.51 30600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1515.0 nM 5.82 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Streptococcus sp. 'group A' EC50 = 6519.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 6663.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Neuropeptide Y receptor type 1 EC50 = 8195.0 nM 5.09 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-... -
Neuropeptide Y receptor type 2 EC50 = 11536.0 nM 4.94 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response as... -
HEK293 EC50 = 12318.0 nM 4.91 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for potentiators or agonists ... -
Streptococcus EC50 = 23517.0 nM 4.63 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
BJ EC50 = 30600.0 nM 4.51 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Streptokinase A EC50 = 31943.0 nM 4.5 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -

Data from ChEMBL 36 via Core Engine