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Compound Detail

CHEMBL1448654

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CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2ccco2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1448654
Phase Preclinical
Structure Type MOL
InChI Key PKVPEEZSVNQUNO-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
4.84
ALogP
6
HBA
2
HBD
96.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O4
MW 486.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.44

Activity Summary

IC50 5 meas. best 5.49
EC50 3 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.49 5.23 3220.0 4
Streptokinase A
CHEMBL1293228
 EC50 5.1 5.1 7996.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 4.8 4.8 15713.0 1
H9c2
CHEMBL614576
 IC50 4.51 4.51 31022.0 1
Streptococcus
CHEMBL612313
 EC50 4.42 4.42 38196.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3220.0 nM 5.49 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 4210.0 nM 5.38 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Streptokinase A EC50 = 7996.0 nM 5.1 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 8750.0 nM 5.06 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 10300.0 nM 4.99 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Streptococcus sp. 'group A' EC50 = 15713.0 nM 4.8 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
H9c2 IC50 = 31022.0 nM 4.51 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Streptococcus EC50 = 38196.0 nM 4.42 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine