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Compound Detail

CHEMBL1321427

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COc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4ccccc4Cl)o3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1321427
Phase Preclinical
Structure Type MOL
InChI Key IIWLJFOFUWEMJY-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.0
MW (Da)
4.21
ALogP
5
HBA
0
HBD
69.0
PSA (Ų)
0.52
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 C23H23ClN2O4S
MW 458.97
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

EC50 6 meas. best 6.7
IC50 3 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.7 6.565 202.0 4
BJ
CHEMBL614358
 EC50 6.67 5.545 214.0 2
Unchecked
CHEMBL612545
 IC50 5.21 4.5367 6100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 202.0 nM 6.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
BJ EC50 = 214.0 nM 6.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 225.0 nM 6.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 345.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 354.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked IC50 = 6100.0 nM 5.21 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 37670.0 nM 4.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 58000.0 nM 4.24 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 69800.0 nM 4.16 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -

Data from ChEMBL 36 via Core Engine