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Compound Detail

CHEMBL1334670

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O=C(O)CCCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1334670
Phase Preclinical
Structure Type MOL
InChI Key NNRNOBWREPANOV-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
3.87
ALogP
8
HBA
2
HBD
129.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O6
MW 500.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 5.38
EC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plectin
CHEMBL1293240
 IC50 5.38 5.2033 4214.0 3
Fibrinogen beta chain
CHEMBL2048
 IC50 5.3 5.3 4965.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.26 5.26 5520.0 1
Unchecked
CHEMBL612545
 IC50 5.24 5.11 5722.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.22 5.22 6021.0 1
Streptococcus
CHEMBL612313
 EC50 4.5 4.5 31842.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plectin IC50 = 4214.0 nM 5.38 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the bindi... -
Fibrinogen beta chain IC50 = 4965.0 nM 5.3 PubChem BioAssay. Fluorescence polarization-based biochemical high throughput do... -
Plectin IC50 = 5412.0 nM 5.27 PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1.... -
Streptococcus sp. 'group A' EC50 = 5520.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 5722.0 nM 5.24 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Streptokinase A EC50 = 6021.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 10497.0 nM 4.98 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Plectin IC50 = 10913.0 nM 4.96 PUBCHEM_BIOASSAY: HTS fluorescence polarization-based dose response confirmatory... -
Streptococcus EC50 = 31842.0 nM 4.5 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine