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Compound Detail

CHEMBL1990694

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CCCC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1990694
Phase Preclinical
Structure Type MOL
InChI Key DLBGBJXPKUBMKV-QOCHGBHMSA-N
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.26
ALogP
3
HBA
1
HBD
52.9
PSA (Ų)
0.58
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 C21H20N2O2
MW 332.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.04

Activity Summary

IC50 7 meas. best 5.37
EC50 5 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL1293260
 IC50 5.37 5.37 4281.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.2 4.935 6261.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.17 5.17 6814.0 1
Beta Lactamase
CHEMBL1293246
 IC50 5.04 4.985 9056.0 2
Toll-like receptor 9
CHEMBL5804
 IC50 4.94 4.94 11412.0 1
Beta-lactamase
CHEMBL1293244
 IC50 4.84 4.84 14328.0 1
CHO
CHEMBL613853
 IC50 4.7 4.7 20087.0 1
Plectin
CHEMBL1293240
 IC50 4.64 4.64 23103.1 1
Streptococcus
CHEMBL612313
 EC50 4.45 4.45 35374.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 4.25 4.25 56500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 4281.0 nM 5.37 PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... -
Streptokinase A EC50 = 6261.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 6814.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Beta Lactamase IC50 = 9056.0 nM 5.04 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Toll-like receptor 9 IC50 = 11412.0 nM 4.94 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Beta Lactamase IC50 = 11857.0 nM 4.93 PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... -
Beta-lactamase IC50 = 14328.0 nM 4.84 PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... -
CHO IC50 = 20087.0 nM 4.7 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Streptokinase A EC50 = 21444.0 nM 4.67 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Plectin IC50 = 23103.09 nM 4.64 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the bindi... -
Streptococcus EC50 = 35374.0 nM 4.45 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Heat shock factor protein 1 EC50 = 56500.0 nM 4.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -

Data from ChEMBL 36 via Core Engine