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Compound Detail

CHEMBL1588661

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CC(C)c1ccc(C2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1588661
Phase Preclinical
Structure Type MOL
InChI Key AJSCWYGPGGESPI-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.56
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19NO4
MW 349.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.30

Activity Summary

EC50 6 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.41 5.9333 386.0 3
Unchecked
CHEMBL612545
 EC50 6.06 4.87 880.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 386.0 nM 6.41 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 746.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 880.0 nM 6.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5494.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 48900.0 nM 4.31 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 58000.0 nM 4.24 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -

Data from ChEMBL 36 via Core Engine