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Compound Detail

CHEMBL1415720

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CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1415720
Phase Preclinical
Structure Type MOL
InChI Key QDJAXRQNJLTHNT-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
4.79
ALogP
4
HBA
2
HBD
62.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34BrN3O2
MW 464.45
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.47

Activity Summary

IC50 9 meas. best 5.12
EC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.38 5.27 4130.0 2
HEK293
CHEMBL614818
 IC50 5.12 5.12 7511.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.3325 37730.0 8
Insulin-degrading enzyme
CHEMBL1293287
 EC50 4.26 4.26 54495.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4130.0 nM 5.38 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 7000.0 nM 5.16 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
HEK293 IC50 = 7511.0 nM 5.12 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
Unchecked IC50 = 37730.0 nM 4.42 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 39800.0 nM 4.4 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 41960.0 nM 4.38 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 45570.0 nM 4.34 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 46038.0 nM 4.34 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 52110.0 nM 4.28 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 53710.0 nM 4.27 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Insulin-degrading enzyme EC50 = 54495.0 nM 4.26 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
Unchecked IC50 = 58740.0 nM 4.23 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine