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Compound Detail

CHEMBL1522827

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CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1522827
Phase Preclinical
Structure Type MOL
InChI Key HKEXSVHEPUVAPQ-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

376.2
MW (Da)
3.32
ALogP
5
HBA
0
HBD
65.4
PSA (Ų)
0.60
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 C17H14BrNO4
MW 376.21
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.08

Activity Summary

EC50 9 meas. best 6.99
IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.99 5.6 102.0 5
BJ
CHEMBL614358
 EC50 6.28 5.4825 520.0 4
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 6.1 6.1 797.0 1
Unchecked
CHEMBL612545
 IC50 5.86 5.86 1370.0 1
Mothers against decapentaplegic homolog 3
CHEMBL1293258
 IC50 4.98 4.98 10420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 102.0 nM 6.99 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
BJ EC50 = 520.0 nM 6.28 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Apoptotic protease-activating factor 1 IC50 = 797.0 nM 6.1 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 1370.0 nM 5.86 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked EC50 = 3578.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
BJ EC50 = 4879.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5407.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5560.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 6229.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 8065.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 8254.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Mothers against decapentaplegic homolog 3 IC50 = 10420.0 nM 4.98 PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmatio... -

Data from ChEMBL 36 via Core Engine