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Compound Detail

CHEMBL1518625

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Br.CCCCCCCCn1c2c(c(=N)c3ccccc31)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1518625
Phase Preclinical
Structure Type MOL
InChI Key BQHADDZKAXXVBP-UHFFFAOYSA-N
Parent Compound CHEMBL1623084
Active Moiety CHEMBL1623084
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

296.5
MW (Da)
4.97
ALogP
2
HBA
1
HBD
28.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29BrN2
MW 377.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.47

Activity Summary

IC50 11 meas. best 5.86
EC50 4 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.85 6.3133 14.0 3
Unchecked
CHEMBL612545
 IC50 5.86 4.9038 1390.0 8
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 5.11 5.11 7778.8 1
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 5.06 4.99 8750.0 2
Neurotensin receptor type 1
CHEMBL4123
 EC50 4.75 4.75 17700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 14.0 nM 7.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked EC50 = 980.0 nM 6.01 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 1390.0 nM 5.86 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 2310.0 nM 5.64 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 3430.0 nM 5.46 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 6241.0 nM 5.21 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Calpain-2 catalytic subunit IC50 = 7778.77 nM 5.11 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -
Unchecked EC50 = 8284.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8750.0 nM 5.06 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 11900.0 nM 4.92 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... -
Neurotensin receptor type 1 EC50 = 17700.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... -
Unchecked IC50 = 38910.0 nM 4.41 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 47690.0 nM 4.32 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 59400.0 nM 4.23 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 78650.0 nM 4.1 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine