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Compound Detail

CHEMBL1444345

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CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1444345
Phase Preclinical
Structure Type MOL
InChI Key VWMFIYHYXVWQTN-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.31
ALogP
6
HBA
2
HBD
104.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O5S
MW 435.55
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 4.98
EC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.66 5.345 2166.0 2
Unchecked
CHEMBL612545
 IC50 4.98 4.7067 10567.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2166.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 9247.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 10567.0 nM 4.98 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r... -
Unchecked IC50 = 21390.0 nM 4.67 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 34150.0 nM 4.47 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine