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Compound Detail

CHEMBL1569667

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COc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(NC(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1569667
Phase Preclinical
Structure Type MOL
InChI Key INIIWKSJGODMFA-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.04
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O4S
MW 400.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.90

Activity Summary

EC50 12 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.29 5.5089 514.0 9
BJ
CHEMBL614358
 EC50 5.72 5.3667 1893.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 514.0 nM 6.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 1062.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1686.0 nM 5.77 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 1686.0 nM 5.77 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose HTS Response to Identify Inhibito... -
BJ EC50 = 1893.0 nM 5.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2906.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 2906.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
BJ EC50 = 5925.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 7055.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 11632.0 nM 4.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 11632.0 nM 4.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Confirm Activators of 5... -
Unchecked EC50 = 14358.0 nM 4.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine