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Compound Detail

CHEMBL1450086

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CCCCCCCCCCCCCCCC[n+]1ccc(C(N)=O)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1450086
Phase Preclinical
Structure Type MOL
InChI Key ZTOVMCASWOXRHW-UHFFFAOYSA-N
Parent Compound CHEMBL1620914
Active Moiety CHEMBL1620914
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

347.6
MW (Da)
5.55
ALogP
1
HBA
1
HBD
47.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H39BrN2O
MW 427.47
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.20

Activity Summary

IC50 8 meas. best 5.83
EC50 3 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.17 5.5233 680.0 3
Unchecked
CHEMBL612545
 IC50 5.83 4.8771 1490.0 7
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.59 4.59 25700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 680.0 nM 6.17 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 1490.0 nM 5.83 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 6200.0 nM 5.21 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 6455.0 nM 5.19 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 8820.0 nM 5.05 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 9850.0 nM 5.01 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 10480.0 nM 4.98 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 15424.0 nM 4.81 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Apoptotic protease-activating factor 1 IC50 = 25700.0 nM 4.59 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 46700.0 nM 4.33 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 74400.0 nM 4.13 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine