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Compound Detail

CHEMBL1538246

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c1ccc2c(c1)CCN(c1[nH]cnc3c4ccccc4nc1-3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1538246
Phase Preclinical
Structure Type MOL
InChI Key AAUHWBAAMHOPNL-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.63
ALogP
3
HBA
1
HBD
44.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N4
MW 300.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.68

Activity Summary

IC50 6 meas. best 5.84
EC50 4 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.25 6.25 558.0 1
Unchecked
CHEMBL612545
 EC50 6.0 5.24 1010.0 3
Unchecked
CHEMBL612545
 IC50 5.84 4.98 1430.0 4
COUP transcription factor 2
CHEMBL1961790
 IC50 5.33 5.33 4694.0 1
Tegument protein VP16
CHEMBL4218
 IC50 4.27 4.27 53790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 558.0 nM 6.25 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1010.0 nM 6.0 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 1430.0 nM 5.84 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
COUP transcription factor 2 IC50 = 4694.0 nM 5.33 PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 10720.0 nM 4.97 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 16800.0 nM 4.78 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 17660.0 nM 4.75 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked IC50 = 21000.0 nM 4.68 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 24200.0 nM 4.62 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Tegument protein VP16 IC50 = 53790.0 nM 4.27 PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc... -

Data from ChEMBL 36 via Core Engine