Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1395907

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1C=C(N2CCCCC2)c2ccccc2C1=O

Basic Information

ChEMBL ID CHEMBL1395907
Phase Preclinical
Structure Type MOL
InChI Key CJXORYYEEAJZSR-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
2.28
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.71
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 C15H15NO2
MW 241.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.23

Activity Summary

IC50 7 meas. best 5.87
EC50 6 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
EC50 5.9 5.9 1250.0 1
Hexokinase HKDC1
CHEMBL1741200
IC50 5.87 5.745 1340.0 2
Unchecked
CHEMBL612545
IC50 5.84 5.2 1460.0 3
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.73 5.73 1875.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 5.67 5.67 2120.0 1
Streptokinase A
CHEMBL1293228
EC50 5.44 5.095 3668.0 2
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
IC50 5.27 5.27 5320.0 1
Unchecked
CHEMBL612545
EC50 5.08 5.06 8268.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 1250.0 nM 5.9 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Hexokinase HKDC1 IC50 = 1340.0 nM 5.87 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Unchecked IC50 = 1460.0 nM 5.84 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Streptococcus sp. 'group A' EC50 = 1875.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Apoptotic protease-activating factor 1 IC50 = 2120.0 nM 5.67 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Hexokinase HKDC1 IC50 = 2390.0 nM 5.62 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Streptokinase A EC50 = 3668.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 5320.0 nM 5.27 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Unchecked IC50 = 7748.0 nM 5.11 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Unchecked EC50 = 8268.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 9020.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Streptokinase A EC50 = 17765.0 nM 4.75 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Unchecked IC50 = 22285.0 nM 4.65 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -

Data from ChEMBL 36 via Core Engine