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Compound Detail

CHEMBL1540099

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CCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1540099
Phase Preclinical
Structure Type MOL
InChI Key NDCBMQWFBWYBLK-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
4.18
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.64
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 C19H23NO4
MW 329.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.61

Activity Summary

EC50 4 meas. best 6.88
IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 6.695 100.6 2
Unchecked
CHEMBL612545
 EC50 6.88 6.335 133.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.56 nM 7.0 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 133.0 nM 6.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 179.0 nM 6.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 198.0 nM 6.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 410.0 nM 6.39 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 9810.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine