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Compound Detail

CHEMBL1309091

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COc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(C)cc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1309091
Phase Preclinical
Structure Type MOL
InChI Key FNEDGNWCCWVLED-UHFFFAOYSA-M
Parent Compound CHEMBL1616618
Active Moiety CHEMBL1616618
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
7.28
ALogP
1
HBA
0
HBD
13.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26ClNO5
MW 528.00
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

EC50 7 meas. best 7.43
IC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.43 5.85 37.0 3
BJ
CHEMBL614358
 EC50 5.67 5.285 2140.0 4
Unchecked
CHEMBL612545
 IC50 5.44 5.2733 3610.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 37.0 nM 7.43 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
BJ EC50 = 2140.0 nM 5.67 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 3394.0 nM 5.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 3610.0 nM 5.44 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 5002.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 4950.0 nM 5.3 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 7588.0 nM 5.12 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 8230.0 nM 5.08 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 10017.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 19817.0 nM 4.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine