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Compound Detail

CHEMBL4791168

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COP(C)(=O)NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791168
Phase Preclinical
Structure Type MOL
InChI Key PNWWIOCNZXFHEC-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

465.2
MW (Da)
3.08
ALogP
8
HBA
4
HBD
133.9
PSA (Ų)
0.11
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19BrFN6O4P
MW 465.22
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.46

Activity Summary

IC50 10 meas. best 8.59
EC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 8.59 6.935 2.6 6
HeLa
CHEMBL399
 EC50 7.89 7.89 13.0 1
Indoleamine 2,3-dioxygenase 2
CHEMBL3627587
 IC50 6.51 6.51 310.0 2
Tryptophan 2,3-dioxygenase
CHEMBL2140
 IC50 5.58 5.58 2600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 2.6 nM 8.59 Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated... 33341650
Indoleamine 2,3-dioxygenase 1 IC50 = 12.6 nM 7.9 Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-Trp as subst... 33215494
HeLa EC50 = 13.0 nM 7.89 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33569941
Indoleamine 2,3-dioxygenase 1 IC50 = 94.0 nM 7.03 Inhibition of N-terminal His-tagged human IDO1 expressed in Escherichia coli usi... 33215494
Indoleamine 2,3-dioxygenase 1 IC50 = 94.0 nM 7.03 Inhibition of human N-terminal his-tagged IDO1 expressed in Escherichia coli usi... 33341650
Indoleamine 2,3-dioxygenase 1 IC50 = 94.0 nM 7.03 Inhibition of IDO1 (unknown origin) 33569941
Indoleamine 2,3-dioxygenase 2 IC50 = 310.0 nM 6.51 Inhibition of N-terminal 6His-tagged recombinant human IDO2 (15 to 420 residues)... 33215494
Indoleamine 2,3-dioxygenase 2 IC50 = 310.0 nM 6.51 Inhibition of IDO2 (unknown origin) 33569941
Tryptophan 2,3-dioxygenase IC50 = 2600.0 nM 5.58 Inhibition of recombinant human N-terminal His-tagged TDO (2 to 406 residues) ex... 33215494
Tryptophan 2,3-dioxygenase IC50 = 2600.0 nM 5.58 Inhibition of human TDO by UV based assay 35696861
Indoleamine 2,3-dioxygenase 1 IC50 = 94500.0 nM 4.03 Inhibition of human recombinant N-terminal His tagged IDO1 expressed in Escheric... 35696861

Literature References

PubMed DOI Target Context # Activities
33569941 10.1021/acs.jmedchem.0c01901 HeLa 3
33215494 10.1021/acs.jmedchem.0c00925 Indoleamine 2,3-dioxygenase 1 2
33341650 10.1016/j.ejmech.2020.113071 Indoleamine 2,3-dioxygenase 1 2
33215494 10.1021/acs.jmedchem.0c00925 Indoleamine 2,3-dioxygenase 2 1
33215494 10.1021/acs.jmedchem.0c00925 Tryptophan 2,3-dioxygenase 1
35696861 10.1016/j.ejmech.2022.114524 Indoleamine 2,3-dioxygenase 1 1
35696861 10.1016/j.ejmech.2022.114524 Tryptophan 2,3-dioxygenase 1
35696861 10.1016/j.ejmech.2022.114524 Unchecked 1
33569941 10.1021/acs.jmedchem.0c01901 Indoleamine 2,3-dioxygenase 1 1
33569941 10.1021/acs.jmedchem.0c01901 Indoleamine 2,3-dioxygenase 2 1

Data from ChEMBL 36 via Core Engine