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Compound Detail

CHEMBL4061767

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O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061767
Phase Preclinical
Structure Type MOL
InChI Key MXKLDYKORJEOPR-MRVPVSSYSA-N
3
Targets
17
Activities
2
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

232.2
MW (Da)
1.44
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9FN2O2
MW 232.21
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.55

Activity Summary

IC50 13 meas. best 6.92
Kd 4 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 6.92 6.5156 120.0 9
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 Kd 6.82 6.0 150.0 4
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 2
Indoleamine 2,3-dioxygenase 1
CHEMBL1075294
 IC50 6.14 5.64 730.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3516.0 ng.hr.mL-1 Macaca fascicularis
AUC 124.0 ng.hr.mL-1 Canis lupus familiaris
AUC 153.0 ng.hr.mL-1 Rattus norvegicus
AUC 6808.0 ng.hr.mL-1 Macaca fascicularis
AUC 696.0 ng.hr.mL-1 Canis lupus familiaris
AUC 2274.0 ng.hr.mL-1 Rattus norvegicus
Fu 0.449 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 120.0 nM 6.92 Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... -
Indoleamine 2,3-dioxygenase 1 IC50 = 120.0 nM 6.92 Enzymatic Activity Assay: The compounds of the present invention inhibit the enz... -
Indoleamine 2,3-dioxygenase 1 IC50 = 120.0 nM 6.92 Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... -
Indoleamine 2,3-dioxygenase 1 IC50 = 120.0 nM 6.92 Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by ... 29111717
Indoleamine 2,3-dioxygenase 1 Kd = 150.0 nM 6.82 Binding affinity to ferric form of human recombinant IDO-1 in absence of oxygen ... 29111717
Indoleamine 2,3-dioxygenase 1 Kd = 160.0 nM 6.8 Binding affinity to ferric form of human recombinant IDO-1 in absence of oxygen 29111717
Unchecked IC50 = 200.0 nM 6.7 Inhibition of dog IDO-1 using tryptophan as substrate after 22 mins by LC-MS/MS ... 29111717
Indoleamine 2,3-dioxygenase 1 IC50 = 200.0 nM 6.7 Inhibition of human recombinant IDO-1 using tryptophan as substrate after 22 min... 29111717
Indoleamine 2,3-dioxygenase 1 IC50 = 200.0 nM 6.7 Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... -
Unchecked IC50 = 200.0 nM 6.7 Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... -
Indoleamine 2,3-dioxygenase 1 IC50 = 730.0 nM 6.14 Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... -
Indoleamine 2,3-dioxygenase 1 IC50 = 1000.0 nM 6.0 Inhibition of IDO-1 in IFN-gamma-stimulated human HeLa cells assessed as decreas... 29111717
Indoleamine 2,3-dioxygenase 1 IC50 = 1100.0 nM 5.96 Inhibition of IDO-1 in IFN-gamma/LPS-stimulated human THP1 cells assessed as dec... 29111717
Indoleamine 2,3-dioxygenase 1 IC50 = 2500.0 nM 5.6 Inhibition of IDO-1 in IFN-gamma/LPS-stimulated human whole blood assessed as de... 29111717
Indoleamine 2,3-dioxygenase 1 Kd = 6000.0 nM 5.22 Binding affinity to ferrous form of human recombinant IDO-1 29111717
Indoleamine 2,3-dioxygenase 1 Kd = 7000.0 nM 5.16 Binding affinity to ferric form of human recombinant IDO-1 29111717
Indoleamine 2,3-dioxygenase 1 IC50 = 7300.0 nM 5.14 Inhibition of mouse IDO-1 using tryptophan as substrate after 22 mins by LC-MS/M... 29111717

Literature References

PubMed DOI Target Context # Activities
29111717 10.1021/acs.jmedchem.7b00974 Indoleamine 2,3-dioxygenase 1 11
29111717 10.1021/acs.jmedchem.7b00974 Plasma 9
29111717 10.1021/acs.jmedchem.7b00974 Cynomolgus monkey 3
29111717 10.1021/acs.jmedchem.7b00974 ADMET 2
29111717 10.1021/acs.jmedchem.7b00974 Canis familiaris 2
29111717 10.1021/acs.jmedchem.7b00974 Rattus norvegicus 2
29111717 10.1021/acs.jmedchem.7b00974 No relevant target 2
29111717 10.1021/acs.jmedchem.7b00974 Unchecked 1

Data from ChEMBL 36 via Core Engine