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

CHEMBL3187596

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=C(/C=C/c1ccc(O)cc1)c1ccc(/N=C2\C(=O)c3ccccc3C(O)=C2N2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3187596
Phase Preclinical
Structure Type MOL
InChI Key NTPXEILLUVKSHB-IAOTVVQISA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
5.97
ALogP
6
HBA
2
HBD
90.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26N2O4
MW 478.55
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.24

Activity Summary

IC50 7 meas. best 5.67
EC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.15 6.15 707.0 1
Unchecked
CHEMBL612545
 IC50 5.67 5.164 2160.0 5
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.54 5.54 2910.0 1
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 4.58 4.58 26358.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 707.0 nM 6.15 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 2160.0 nM 5.67 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Apoptotic protease-activating factor 1 IC50 = 2910.0 nM 5.54 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 3345.0 nM 5.48 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Unchecked IC50 = 10165.0 nM 4.99 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Unchecked IC50 = 11980.0 nM 4.92 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 17490.0 nM 4.76 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Serine/threonine-protein phosphatase IC50 = 26358.0 nM 4.58 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine