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Compound Detail

CHEMBL4783395

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C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783395
Phase Preclinical
Structure Type MOL
InChI Key JWFIEPIJVSHHJT-CYBMUJFWSA-N
5
Targets
9
Activities
1
Assay Types
15
PK Parameters
10
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
4.60
ALogP
5
HBA
1
HBD
71.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F4N5O
MW 445.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 8.74 8.06 1.8 4
Unchecked
CHEMBL612545
 IC50 5.22 5.19 6000.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.75 4.75 18000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.6 4.6 25000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.37 4.37 43000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
CL 199.0 mL.min-1.kg-1 Rattus norvegicus
CL 199.0 mL.min-1.kg-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Canis lupus familiaris
CL 270.0 mL.min-1.kg-1 Canis lupus familiaris
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
F 59.0 % Rattus norvegicus
F 59.0 % Rattus norvegicus
F - % Canis lupus familiaris
Fu 0.05 - Homo sapiens
Fu 0.037 - Rattus norvegicus
T1/2 2.6 hr Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus
T1/2 1.6 hr Canis lupus familiaris
Vd 2.0 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 1.8 nM 8.74 Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reductio... 33738066
Indoleamine 2,3-dioxygenase 1 IC50 = 1.8 nM 8.74 Inhibition of IDO1 in human HeLa cells 34531952
Indoleamine 2,3-dioxygenase 1 IC50 = 42.0 nM 7.38 Inhibition of IDO1 in LPS and IFN-gamma-stimulated human Whole blood assessed as... 33738066
Indoleamine 2,3-dioxygenase 1 IC50 = 42.0 nM 7.38 Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as redu... 34531952
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of Ca ion channel (unknown origin) 33738066
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of Na ion channel (unknown origin) 33738066
Cytochrome P450 2C9 IC50 = 18000.0 nM 4.75 Inhibition of CYP2C9 (unknown origin) 33738066
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 25000.0 nM 4.6 Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incub... 33738066
Cytochrome P450 3A4 IC50 = 43000.0 nM 4.37 Inhibition of CYP3A4 (unknown origin) 33738066

Literature References

PubMed DOI Target Context # Activities
34531952 10.1021/acsmedchemlett.1c00265 ADMET 13
33738066 10.1021/acsmedchemlett.0c00525 ADMET 9
33738066 10.1021/acsmedchemlett.0c00525 Indoleamine 2,3-dioxygenase 1 3
33738066 10.1021/acsmedchemlett.0c00525 No relevant target 3
34531952 10.1021/acsmedchemlett.1c00265 Indoleamine 2,3-dioxygenase 1 3
33738066 10.1021/acsmedchemlett.0c00525 Unchecked 2
33738066 10.1021/acsmedchemlett.0c00525 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33738066 10.1021/acsmedchemlett.0c00525 Cytochrome P450 2C9 1
33738066 10.1021/acsmedchemlett.0c00525 Cytochrome P450 3A4 1
34531952 10.1021/acsmedchemlett.1c00265 No relevant target 1

Data from ChEMBL 36 via Core Engine