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Compound Detail

CHEMBL4573425

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N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573425
Phase Preclinical
Structure Type MOL
InChI Key PZUSGRHVYDQLHR-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

268.2
MW (Da)
1.71
ALogP
5
HBA
0
HBD
90.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H2F2N4O
MW 268.18
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.81

Activity Summary

IC50 9 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549/TR
CHEMBL4483226
 IC50 6.22 5.0967 600.0 3
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 5.64 5.64 2300.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.35 5.35 4500.0 1
NCI-H596
CHEMBL612256
 IC50 4.72 4.72 19100.0 1
L02
CHEMBL4296457
 IC50 4.52 4.52 30200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549/TR IC50 = 600.0 nM 6.22 Cytotoxicity against human A549/TR cells expressing NQO1 assessed as reduction i... 30508483
A549 IC50 = 1000.0 nM 6.0 Cytotoxicity against human A549 cells expressing NQO1 assessed as reduction in c... 30508483
MCF7 IC50 = 1300.0 nM 5.89 Cytotoxicity against human MCF7 cells expressing NQO1 assessed as reduction in c... 30508483
Unchecked IC50 = 2300.0 nM 5.64 Cytotoxicity against human A549/VCR cells expressing NQO1 assessed as reduction ... 30508483
MIA PaCa-2 IC50 = 4500.0 nM 5.35 Cytotoxicity against human MIAPaCa2 cells expressing NQO1 assessed as reduction ... 30508483
NCI-H596 IC50 = 19100.0 nM 4.72 Cytotoxicity against NQO1 deficient human NCI-H596 cells assessed as reduction i... 30508483
A549/TR IC50 = 25600.0 nM 4.59 Cytotoxicity against human A549/TR cells expressing NQO1 assessed as reduction i... 30508483
L02 IC50 = 30200.0 nM 4.52 Cytotoxicity against NQO1 deficient human L02 cells assessed as reduction in cel... 30508483
A549/TR IC50 = 33200.0 nM 4.48 Cytotoxicity against human A549/TR cells expressing NQO1 assessed as reduction i... 30508483

Literature References

PubMed DOI Target Context # Activities
30508483 10.1021/acs.jmedchem.8b01424 A549/TR 39
30508483 10.1021/acs.jmedchem.8b01424 NAD(P)H dehydrogenase [quinone] 1 25
30508483 10.1021/acs.jmedchem.8b01424 ADMET 13
30508483 10.1021/acs.jmedchem.8b01424 Unchecked 2
30508483 10.1021/acs.jmedchem.8b01424 Mus musculus 2
30508483 10.1021/acs.jmedchem.8b01424 NCI-H596 1
30508483 10.1021/acs.jmedchem.8b01424 MIA PaCa-2 1
30508483 10.1021/acs.jmedchem.8b01424 MCF7 1
30508483 10.1021/acs.jmedchem.8b01424 L02 1
30508483 10.1021/acs.jmedchem.8b01424 A549 1

Data from ChEMBL 36 via Core Engine