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Compound Detail

CHEMBL1305930

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COc1ccc2cc3c(N)nn(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1305930
Phase Preclinical
Structure Type MOL
InChI Key HMVMIYZPGBNYIM-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.8
MW (Da)
3.43
ALogP
8
HBA
1
HBD
126.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12ClN5O4
MW 397.78
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.55

Activity Summary

IC50 5 meas. best 5.77
EC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.77 5.705 1708.0 2
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
CHEMBL1795098
 IC50 5.76 5.76 1719.0 1
HEK293
CHEMBL614818
 EC50 5.46 5.46 3500.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 4.79 4.665 16100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 1708.0 nM 5.77 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 IC50 = 1719.0 nM 5.76 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... -
HEK293 IC50 = 2289.0 nM 5.64 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 3500.0 nM 5.46 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 16100.0 nM 4.79 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 28700.0 nM 4.54 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -

Data from ChEMBL 36 via Core Engine