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Compound Detail

CHEMBL1340058

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CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1340058
Phase Preclinical
Structure Type MOL
InChI Key XYKBKTPBQGWAFD-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
5.51
ALogP
4
HBA
1
HBD
54.6
PSA (Ų)
0.65
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O2S
MW 376.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.41

Activity Summary

EC50 8 meas. best 6.61
IC50 1 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.61 6.334 243.0 5
BJ
CHEMBL614358
 EC50 6.22 5.7733 596.0 3
Phospholipase A2
CHEMBL4426
 IC50 4.29 4.29 51700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 243.0 nM 6.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 250.0 nM 6.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 496.0 nM 6.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 597.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 596.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 756.0 nM 6.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 919.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
BJ EC50 = 13121.0 nM 4.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Phospholipase A2 IC50 = 51700.0 nM 4.29 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -

Data from ChEMBL 36 via Core Engine