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Compound Detail

CHEMBL222409

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CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222409
Phase Preclinical
Structure Type MOL
InChI Key HZSQCVIQVSEACA-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
3.11
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
2
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 2
Heavy Atoms 23
NP-Likeness -1.66

Activity Summary

EC50 7 meas. best 7.52
IC50 3 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T98G
CHEMBL614775
 EC50 7.52 7.52 30.0 1
T47D
CHEMBL614361
 EC50 7.09 7.09 81.0 1
DLD-1
CHEMBL614285
 EC50 6.89 6.89 129.0 1
Unchecked
CHEMBL612545
 EC50 6.64 6.58 228.0 3
NCI-H1299
CHEMBL612255
 EC50 6.52 6.52 304.0 1
Unchecked
CHEMBL612545
 IC50 5.84 4.8433 1450.0 3

Pharmacokinetic Data

Parameter Value Units Species
Cmax 16200.0 nM Mus musculus
Cmax 100.0 nM Mus musculus
Cmax 100.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T98G EC50 = 30.0 nM 7.52 Decrease in PrPc expression on human T98G cell surface after 2 days by ELISA 24530226
T47D EC50 = 81.0 nM 7.09 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 15566300
DLD-1 EC50 = 129.0 nM 6.89 Induction of apoptosis in human DLD1 cells assessed as caspase activation after ... 15566300
Unchecked EC50 = 228.0 nM 6.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 233.0 nM 6.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
NCI-H1299 EC50 = 304.0 nM 6.52 Induction of apoptosis in human H1299 cells assessed as caspase activation after... 15566300
Unchecked EC50 = 338.0 nM 6.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked IC50 = 1450.0 nM 5.84 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 40400.0 nM 4.39 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 50200.0 nM 4.3 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -

Literature References

PubMed DOI Target Context # Activities
24530226 10.1016/j.bmc.2014.01.001 Brain 2
15566300 10.1021/jm049640t T47D 1
15566300 10.1021/jm049640t NCI-H1299 1
15566300 10.1021/jm049640t DLD-1 1
17658263 10.1016/j.bmc.2007.06.051 HL-60 1
24530226 10.1016/j.bmc.2014.01.001 Plasma 1
24530226 10.1016/j.bmc.2014.01.001 T98G 1

Data from ChEMBL 36 via Core Engine