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Compound Detail

CHEMBL1300370

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O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2

Basic Information

ChEMBL ID CHEMBL1300370
Phase Preclinical
Structure Type MOL
InChI Key LPLIRDQZBOMOQI-UHFFFAOYSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.2
MW (Da)
2.56
ALogP
4
HBA
3
HBD
62.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10BrN3O2
MW 332.16
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.07

Activity Summary

EC50 7 meas. best 6.64
IC50 6 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
EC50 6.64 6.275 227.0 4
Alkaline phosphatase, germ cell type
CHEMBL3402
EC50 6.26 6.26 550.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
IC50 5.09 5.09 8090.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
EC50 5.0 5.0 10100.0 1
CHO
CHEMBL613853
IC50 4.95 4.95 11327.0 1
Beta Lactamase
CHEMBL1293246
IC50 4.93 4.93 11798.0 1
Toll-like receptor 9
CHEMBL5804
IC50 4.88 4.88 13099.0 1
Unchecked
CHEMBL612545
IC50 4.63 4.495 23300.0 2
Endoribonuclease toxin MazF
CHEMBL1795096
EC50 4.14 4.14 73100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 227.0 nM 6.64 PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 454.0 nM 6.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Alkaline phosphatase, germ cell type EC50 = 550.0 nM 6.26 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 848.0 nM 6.07 PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 891.96 nM 6.05 PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absenc... -
Intestinal-type alkaline phosphatase IC50 = 8090.0 nM 5.09 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Intestinal-type alkaline phosphatase EC50 = 10100.0 nM 5.0 PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a s... -
CHO IC50 = 11327.0 nM 4.95 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Beta Lactamase IC50 = 11798.0 nM 4.93 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Toll-like receptor 9 IC50 = 13099.0 nM 4.88 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Unchecked IC50 = 23300.0 nM 4.63 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 44080.0 nM 4.36 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Endoribonuclease toxin MazF EC50 = 73100.0 nM 4.14 PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activ... -

Data from ChEMBL 36 via Core Engine