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Compound Detail

CHEMBL1335846

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Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccccc3)c(-c3ccc(C)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1335846
Phase Preclinical
Structure Type MOL
InChI Key YCEOWBGZYUGJRZ-UHFFFAOYSA-M
Parent Compound CHEMBL1616036
Active Moiety CHEMBL1616036
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
7.89
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H28ClNO4
MW 526.03
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.40

Activity Summary

EC50 8 meas. best 6.75
IC50 7 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.75 5.84 178.0 5
Unchecked
CHEMBL612545
 IC50 6.16 5.0814 700.0 7
BJ
CHEMBL614358
 EC50 6.16 5.9033 689.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 178.0 nM 6.75 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 490.0 nM 6.31 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
BJ EC50 = 689.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 700.0 nM 6.16 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 1048.0 nM 5.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 1331.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2119.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 3770.0 nM 5.42 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked IC50 = 6130.0 nM 5.21 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 18420.0 nM 4.74 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 20300.0 nM 4.69 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 23550.0 nM 4.63 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 35010.0 nM 4.46 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 34534.0 nM 4.46 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine