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Compound Detail

CHEMBL1584985

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CCCC1=Nc2cc(C(=O)NCCCOCC)ccc2Sc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1584985
Phase Preclinical
Structure Type MOL
InChI Key JSJPVULDXYUSGX-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
5.23
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.64
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O2S
MW 382.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.10

Activity Summary

EC50 7 meas. best 6.23
IC50 5 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.41 5.68 389.2 3
Unchecked
CHEMBL612545
 EC50 6.23 6.1125 592.0 4
BJ
CHEMBL614358
 EC50 6.23 6.17 586.0 3
Cysteine protease ATG4B
CHEMBL1741221
 IC50 4.31 4.31 49000.0 1
Phospholipase A2
CHEMBL4426
 IC50 4.31 4.31 48900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 389.23 nM 6.41 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 592.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
BJ EC50 = 586.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 607.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 740.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 836.0 nM 6.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
BJ EC50 = 863.0 nM 6.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 985.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 970.0 nM 6.01 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 24000.0 nM 4.62 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Phospholipase A2 IC50 = 48900.0 nM 4.31 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -
Cysteine protease ATG4B IC50 = 49000.0 nM 4.31 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -

Data from ChEMBL 36 via Core Engine