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Compound Detail

CHEMBL4756822

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CCC(c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756822
Phase Preclinical
Structure Type MOL
InChI Key SJAZDAYYSBXTSI-MVVMVCHASA-N
9
Targets
10
Activities
2
Assay Types
11
PK Parameters
10
Publications
0
Known Names

Molecular Properties

472.9
MW (Da)
7.65
ALogP
3
HBA
1
HBD
54.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24ClF3N4
MW 472.94
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.95

Activity Summary

IC50 9 meas. best 8.7
EC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 8.7 8.19 2.0 2
Indoleamine 2,3-dioxygenase 1
CHEMBL1075294
 IC50 8.52 8.52 3.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.62 6.62 242.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.95 5.95 1130.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.92 5.92 1190.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.83 5.83 1470.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.71 5.71 1930.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.59 5.59 2550.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.37 5.37 4280.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 20620.18 ng.hr.mL-1 Mus musculus
T1/2 0.9 hr Homo sapiens
T1/2 0.2833 hr Mus musculus
T1/2 1.0 hr Rattus norvegicus
T1/2 0.6833 hr Canis lupus familiaris
T1/2 0.35 hr Macaca fascicularis
T1/2 1.583 hr Homo sapiens
T1/2 2.0 hr Mus musculus
T1/2 1.783 hr Rattus norvegicus
T1/2 1.75 hr Canis lupus familiaris
T1/2 2.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 2.0 nM 8.7 Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated f... 33738077
Indoleamine 2,3-dioxygenase 1 IC50 = 3.0 nM 8.52 Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated f... 33738077
Indoleamine 2,3-dioxygenase 1 IC50 = 21.0 nM 7.68 Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as trypto... 33738077
Cytochrome P450 2C9 IC50 = 242.0 nM 6.62 Inhibition of recombinant human CYP2C9 33738077
Cytochrome P450 2C19 IC50 = 1130.0 nM 5.95 Inhibition of recombinant human CYP2C19 33738077
Nuclear receptor subfamily 1 group I member 2 EC50 = 1190.0 nM 5.92 Transactivation of PXR (unknown origin) assessed as CYP450 induction 33738077
Cytochrome P450 2C8 IC50 = 1470.0 nM 5.83 Inhibition of recombinant human CYP2C8 33738077
Cytochrome P450 3A4 IC50 = 1930.0 nM 5.71 Inhibition of recombinant human CYP3A4 33738077
Cytochrome P450 1A2 IC50 = 2550.0 nM 5.59 Inhibition of recombinant human CYP1A2 33738077
Cytochrome P450 2D6 IC50 = 4280.0 nM 5.37 Inhibition of recombinant human CYP2D6 33738077

Literature References

PubMed DOI Target Context # Activities
33738077 10.1021/acsmedchemlett.1c00014 Unchecked 11
33738077 10.1021/acsmedchemlett.1c00014 ADMET 8
33738077 10.1021/acsmedchemlett.1c00014 Indoleamine 2,3-dioxygenase 1 3
33738077 10.1021/acsmedchemlett.1c00014 Nuclear receptor subfamily 1 group I member 2 2
33738077 10.1021/acsmedchemlett.1c00014 Cytochrome P450 1A2 1
33738077 10.1021/acsmedchemlett.1c00014 Cytochrome P450 2D6 1
33738077 10.1021/acsmedchemlett.1c00014 Cytochrome P450 2C8 1
33738077 10.1021/acsmedchemlett.1c00014 Cytochrome P450 2C9 1
33738077 10.1021/acsmedchemlett.1c00014 Cytochrome P450 2C19 1
33738077 10.1021/acsmedchemlett.1c00014 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine