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Compound Detail

CHEMBL1371056

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COc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4ccc(C)cc4)o3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1371056
Phase Preclinical
Structure Type MOL
InChI Key DVIGQHWLEBLSJW-UHFFFAOYSA-N
2
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
3.87
ALogP
5
HBA
0
HBD
69.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O4S
MW 438.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

EC50 15 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.73 5.7208 186.0 12
BJ
CHEMBL614358
 EC50 6.32 6.19 479.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 186.0 nM 6.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 186.0 nM 6.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose HTS Response to Identify Inhibito... -
BJ EC50 = 479.0 nM 6.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 637.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 651.0 nM 6.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 703.0 nM 6.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 703.0 nM 6.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
BJ EC50 = 873.0 nM 6.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 930.0 nM 6.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 1429.0 nM 5.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 1573.0 nM 5.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 5758.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 12564.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 36363.0 nM 4.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 36363.0 nM 4.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Confirm Activators of 5... -

Data from ChEMBL 36 via Core Engine