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Compound Detail

CHEMBL3086870

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O=C1c2ccccc2-n2c1nc1ccc(F)cc1c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086870
Phase Preclinical
Structure Type MOL
InChI Key DRHLXNRAFXVHOY-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

266.2
MW (Da)
2.07
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H7FN2O2
MW 266.23
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.48

Activity Summary

IC50 13 meas. best 6.62
Ki 3 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tryptophan 2,3-dioxygenase
CHEMBL2140
 IC50 6.62 5.9767 241.0 3
Tryptophan 2,3-dioxygenase
CHEMBL2140
 Ki 6.06 6.06 876.0 1
A549
CHEMBL392
 IC50 5.63 5.63 2340.0 1
HepG2
CHEMBL395
 IC50 5.25 5.25 5630.0 1
K562
CHEMBL385
 IC50 5.17 5.17 6770.0 1
PC-3
CHEMBL390
 IC50 5.01 5.01 9700.0 1
Indoleamine 2,3-dioxygenase 2
CHEMBL3627587
 IC50 4.42 4.335 37780.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tryptophan 2,3-dioxygenase IC50 = 241.0 nM 6.62 Inhibition of TDO (unknown origin) expressed in HEK293 cells using L-Trp as subs... 30321802
Tryptophan 2,3-dioxygenase IC50 = 503.0 nM 6.3 Inhibition of TDO in human U87 MG cells using L-Trp as substrate after 8 hrs 30321802
Tryptophan 2,3-dioxygenase Ki = 876.0 nM 6.06 Mixed type uncompetitive inhibition of recombinant full length C-terminal His-ta... 30321802
A549 IC50 = 2340.0 nM 5.63 Antiproliferative activity against human A549 cells incubated by 48 hrs by MTT a... 38665827
HepG2 IC50 = 5630.0 nM 5.25 Antiproliferative activity against human HepG2 cells incubated by 48 hrs by MTT ... 38665827
K562 IC50 = 6770.0 nM 5.17 Antiproliferative activity against human K562 cells incubated by 48 hrs by MTT a... 38665827
Tryptophan 2,3-dioxygenase IC50 = 9810.0 nM 5.01 Inhibition of recombinant full length C-terminal His-tagged human TDO expressed ... 30321802
PC-3 IC50 = 9700.0 nM 5.01 Antiproliferative activity against human PC-3 cells incubated by 48 hrs by MTT a... 38665827
Indoleamine 2,3-dioxygenase 2 IC50 = 37800.0 nM 4.42 Inhibition of recombinant human IDO2 expressed in human U87MG cells assessed as ... 27475108
Indoleamine 2,3-dioxygenase 2 IC50 = 37780.0 nM 4.42 Inhibition of IDO2 (unknown origin) expressed in human U87MG cells in presence o... -
Indoleamine 2,3-dioxygenase 2 IC50 = 56800.0 nM 4.25 Inhibition of recombinant human C-terminal His6-tagged IDO2 (14-420 residues) ex... 27475108
Indoleamine 2,3-dioxygenase 2 IC50 = 56830.0 nM 4.25 Inhibition of human IDO2 using L-tryptophan as substrate assessed as reduction i... -

Literature References

PubMed DOI Target Context # Activities
27475108 10.1016/j.ejmech.2016.07.013 Indoleamine 2,3-dioxygenase 2 7
30321802 10.1016/j.ejmech.2018.10.017 Tryptophan 2,3-dioxygenase 4
24099220 10.1021/jm401195n Indoleamine 2,3-dioxygenase 1 3
30321802 10.1016/j.ejmech.2018.10.017 Unchecked 1
38665827 10.1039/d3md00698k A549 1
38665827 10.1039/d3md00698k K562 1
38665827 10.1039/d3md00698k HepG2 1
38665827 10.1039/d3md00698k PC-3 1
38665827 10.1039/d3md00698k Hep 3B2 1

Data from ChEMBL 36 via Core Engine