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Compound Detail

CHEMBL1287980

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CN(C)c1ccc(/C=c2\c3cc([N+](=O)[O-])ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1287980
Phase Preclinical
Structure Type MOL
InChI Key CKJNKVUCIFATCQ-UHFFFAOYSA-M
Parent Compound CHEMBL1618419
Active Moiety CHEMBL1618419
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.11
ALogP
4
HBA
0
HBD
54.7
PSA (Ų)
0.25
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 C27H23F3N4O5S
MW 572.57
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.86

Activity Summary

IC50 7 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 IC50 5.3 5.3 5000.0 1
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6133.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.07 4.67 8440.0 3
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.55 4.55 28300.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.5 4.5 31900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 5000.0 nM 5.3 Inhibition of human recombinant NQO2 21074425
Unchecked IC50 = 6133.0 nM 5.21 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 8440.0 nM 5.07 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 28300.0 nM 4.55 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
C-C chemokine receptor type 6 IC50 = 31900.0 nM 4.5 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 33200.0 nM 4.48 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 35100.0 nM 4.46 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -

Literature References

PubMed DOI Target Context # Activities
21074425 10.1016/j.bmcl.2010.10.070 Ribosyldihydronicotinamide dehydrogenase [quinone] 2

Data from ChEMBL 36 via Core Engine