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Compound Detail

CHEMBL576409

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CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576409
Phase Preclinical
Structure Type MOL
InChI Key MHQOURYMHSSLDM-UHFFFAOYSA-M
Parent Compound CHEMBL1197556
Active Moiety CHEMBL1197556
7
Targets
20
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
5.04
ALogP
1
HBA
0
HBD
7.1
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN2
MW 362.90
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.37

Activity Summary

EC50 13 meas. best 6.78
IC50 7 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.78 5.996 167.0 5
Unchecked
CHEMBL612545
 IC50 6.0 5.22 1010.0 4
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.97 5.74 1081.0 2
BJ
CHEMBL614358
 EC50 5.92 5.6775 1207.0 4
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.32 5.32 4740.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.22 5.22 6085.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 4.97 4.97 10600.0 1
Streptococcus
CHEMBL612313
 EC50 4.46 4.46 34981.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 167.0 nM 6.78 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 249.0 nM 6.6 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 639.0 nM 6.19 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 1010.0 nM 6.0 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Sphingosine 1-phosphate receptor 2 IC50 = 1081.0 nM 5.97 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
BJ EC50 = 1207.0 nM 5.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1890.0 nM 5.72 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 2727.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 3104.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Sphingosine 1-phosphate receptor 2 IC50 = 3104.0 nM 5.51 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
Unchecked EC50 = 3270.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 3570.0 nM 5.45 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Streptococcus sp. 'group A' EC50 = 4740.0 nM 5.32 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 6085.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Alkaline phosphatase, germ cell type IC50 = 10600.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Unchecked IC50 = 11200.0 nM 4.95 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 12020.0 nM 4.92 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 33100.0 nM 4.48 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Streptococcus EC50 = 34981.0 nM 4.46 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine