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Compound Detail

CHEMBL3197908

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COc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3197908
Phase Preclinical
Structure Type MOL
InChI Key FCIINDKJSDJDMO-RGVLZGJSSA-N
9
Targets
19
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
4.14
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16FN3O
MW 309.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.68

Activity Summary

IC50 12 meas. best 6.99
EC50 7 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 IC50 6.99 6.99 103.0 1
BJ
CHEMBL614358
 EC50 6.5 5.82 317.0 4
Unchecked
CHEMBL612545
 IC50 5.68 5.32 2080.0 3
Beta Lactamase
CHEMBL1293246
 IC50 5.67 5.67 2129.0 1
SK-OV-3
CHEMBL614925
 IC50 5.64 5.64 2300.0 2
Unchecked
CHEMBL612545
 EC50 5.31 5.1367 4921.0 3
Toll-like receptor 9
CHEMBL5804
 IC50 5.29 5.29 5116.0 1
CHO
CHEMBL613853
 IC50 5.21 5.21 6202.0 1
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 4.99 4.96 10133.0 2
Bcl-2-related protein A1
CHEMBL1293239
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 103.0 nM 6.99 Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP a... 31514018
BJ EC50 = 317.0 nM 6.5 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 1242.0 nM 5.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 2080.0 nM 5.68 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Beta Lactamase IC50 = 2129.0 nM 5.67 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
SK-OV-3 IC50 = 2300.0 nM 5.64 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31514018
SK-OV-3 IC50 = 2300.0 nM 5.64 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31514018
Unchecked IC50 = 2350.0 nM 5.63 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
BJ EC50 = 2663.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 4921.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5087.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Toll-like receptor 9 IC50 = 5116.0 nM 5.29 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
CHO IC50 = 6202.0 nM 5.21 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Unchecked EC50 = 8437.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 9295.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Ubiquitin-conjugating enzyme E2 N IC50 = 10133.0 nM 4.99 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 11817.0 nM 4.93 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Bcl-2-related protein A1 IC50 = 17000.0 nM 4.77 PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... -
Unchecked IC50 = 22400.0 nM 4.65 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -

Literature References

PubMed DOI Target Context # Activities
31514018 10.1016/j.ejmech.2019.111649 SK-OV-3 2
31514018 10.1016/j.ejmech.2019.111649 Ribosyldihydronicotinamide dehydrogenase [quinone] 1

Data from ChEMBL 36 via Core Engine