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Compound Detail

CHEMBL1601133

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CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1601133
Phase Preclinical
Structure Type MOL
InChI Key PBZYAPZLINAHET-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.40
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O3
MW 310.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.05

Activity Summary

EC50 8 meas. best 5.8
IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.8 5.3033 1597.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.71 5.71 1936.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.61 5.61 2436.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.5 5.5 3153.0 1
Streptococcus
CHEMBL612313
 EC50 5.41 5.41 3869.0 1
Nucleic Acid
CHEMBL345
 EC50 4.56 4.56 27600.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1597.0 nM 5.8 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 1936.0 nM 5.71 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Streptokinase A EC50 = 2436.0 nM 5.61 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 3153.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3869.0 nM 5.41 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 4722.0 nM 5.33 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 16531.0 nM 4.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Nucleic Acid EC50 = 27600.0 nM 4.56 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Lysine-specific demethylase 4C IC50 = 30000.0 nM 4.52 Inhibition of KDM4C (unknown origin) using H3K9me3 as substrate and measured by ... 35838529

Literature References

PubMed DOI Target Context # Activities
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 2
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 2
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 4C 1
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 1
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET3 1
38294854 10.1021/acs.jmedchem.3c01820 U2OS 1

Data from ChEMBL 36 via Core Engine