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Compound Detail

CHEMBL1325943

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Cc1ccc(C(=O)Nc2cc3ccccc3oc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1325943
Phase Preclinical
Structure Type MOL
InChI Key SQYXRCZZAACTMO-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
3.35
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.73
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 C17H13NO3
MW 279.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.90

Activity Summary

EC50 5 meas. best 6.68
IC50 5 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock factor protein 1
CHEMBL5313
 EC50 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 IC50 6.5 6.07 320.0 3
Unchecked
CHEMBL612545
 EC50 5.16 5.16 6966.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.1 5.1 7960.0 1
BJ
CHEMBL614358
 EC50 5.03 4.7933 9351.0 3
Acetylcholinesterase
CHEMBL220
 IC50 4.74 4.74 18380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock factor protein 1 EC50 = 210.0 nM 6.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 320.0 nM 6.5 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 940.0 nM 6.03 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 2110.0 nM 5.68 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 6966.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Amine oxidase [flavin-containing] B IC50 = 7960.0 nM 5.1 Inhibition of recombinant human MAO-B assessed as production of hydrogen peroxid... -
BJ EC50 = 9351.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Acetylcholinesterase IC50 = 18380.0 nM 4.74 Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... -
BJ EC50 = 18436.0 nM 4.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 23957.0 nM 4.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00221J Amine oxidase [flavin-containing] A 1
- 10.1039/C1MD00221J Amine oxidase [flavin-containing] B 1
- 10.1039/C1MD00221J Unchecked 1
- 10.1039/C1MD00221J Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine