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Compound Detail

CHEMBL1488474

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N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1cccc2ncccc12

Basic Information

ChEMBL ID CHEMBL1488474
Phase Preclinical
Structure Type MOL
InChI Key NCKDSNIIFZTKKN-UKTHLTGXSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
3.19
ALogP
5
HBA
3
HBD
106.2
PSA (Ų)
0.39
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 C19H13N3O3
MW 331.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 11 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.97 5.4775 1071.0 4
SUMO-activating enzyme
CHEMBL2095174
IC50 5.9 5.285 1270.0 2
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
IC50 5.42 5.42 3810.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
IC50 5.13 5.13 7320.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
IC50 4.9 4.9 12500.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
IC50 4.84 4.84 14300.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
IC50 4.46 4.46 34600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1071.0 nM 5.97 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
SUMO-activating enzyme IC50 = 1270.0 nM 5.9 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Unchecked IC50 = 2654.0 nM 5.58 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 3810.0 nM 5.42 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Unchecked IC50 = 4880.0 nM 5.31 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Alkaline phosphatase, germ cell type IC50 = 7320.0 nM 5.13 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Unchecked IC50 = 8848.0 nM 5.05 PubChem BioAssay. Fluorescence-based biochemical primary high throughput dose re... -
Intestinal-type alkaline phosphatase IC50 = 12500.0 nM 4.9 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Intestinal-type alkaline phosphatase IC50 = 14300.0 nM 4.84 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
SUMO-activating enzyme IC50 = 21440.0 nM 4.67 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 34600.0 nM 4.46 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine