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Compound Detail

CHEMBL1502014

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O=C(c1ccccc1)c1c2c(cc3sc4ccccc4[n+]13)-c1cccc3cccc-2c13.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1502014
Phase Preclinical
Structure Type MOL
InChI Key HJFAOSUMJYNIBB-UHFFFAOYSA-M
Parent Compound CHEMBL1622391
Active Moiety CHEMBL1622391
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
6.67
ALogP
2
HBA
0
HBD
21.2
PSA (Ų)
0.23
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 C28H16BrNOS
MW 494.41
Aromatic Rings 6
Heavy Atoms 31
NP-Likeness -0.21

Activity Summary

IC50 9 meas. best 5.55
EC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 EC50 7.22 7.22 60.0 1
Unchecked
CHEMBL612545
 EC50 6.26 6.0067 543.0 3
Unchecked
CHEMBL612545
 IC50 5.55 4.525 2808.0 8
Exodeoxyribonuclease V
CHEMBL2095232
 IC50 4.04 4.04 91273.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 EC50 = 60.0 nM 7.22 PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ... -
Unchecked EC50 = 543.0 nM 6.26 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
Unchecked EC50 = 1280.0 nM 5.89 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 1360.0 nM 5.87 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 2808.0 nM 5.55 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked IC50 = 14713.0 nM 4.83 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
Unchecked IC50 = 15110.0 nM 4.82 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 35880.0 nM 4.45 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 55400.0 nM 4.26 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 77264.0 nM 4.11 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 79600.0 nM 4.1 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 82150.0 nM 4.08 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Exodeoxyribonuclease V IC50 = 91273.0 nM 4.04 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -

Data from ChEMBL 36 via Core Engine