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Compound Detail

CHEMBL4855340

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C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855340
Phase Preclinical
Structure Type MOL
InChI Key KRTIYQIPSAGSBP-YESZJQIVSA-N
4
Targets
7
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
6.58
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.53
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 C24H24ClFN2O
MW 410.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

IC50 7 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL1075294
 IC50 8.8 8.52 1.6 2
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.58 6.98 26.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.85 5.85 1400.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.62 5.5 2400.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 152.04 ng.hr.mL-1 Mus musculus
AUC 39037.4 ng.hr.mL-1 Rattus norvegicus
CL 28.0 mL.min-1.kg-1 Homo sapiens
CL 33.33 mL.min-1.kg-1 Mus musculus
Cmax 4100.0 nM Mus musculus
F 39.0 % Mus musculus
T1/2 1.57 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 1.6 nM 8.8 Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incu... 34292726
Indoleamine 2,3-dioxygenase 1 IC50 = 5.8 nM 8.24 In vivo inhibition of IDO1 in tumor of po dosed NSG mouse xenografted with human... 34292726
Indoleamine 2,3-dioxygenase 1 IC50 = 26.0 nM 7.58 Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-try... 34292726
Indoleamine 2,3-dioxygenase 1 IC50 = 420.0 nM 6.38 Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... 34292726
Cytochrome P450 2C9 IC50 = 1400.0 nM 5.85 Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate... 34292726
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2400.0 nM 5.62 Inhibition of human ERG by manual patch clamp method 34292726
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4200.0 nM 5.38 Inhibition of human ERG by fluorescence polarization assay 34292726

Literature References

PubMed DOI Target Context # Activities
34292726 10.1021/acs.jmedchem.1c00679 ADMET 20
34292726 10.1021/acs.jmedchem.1c00679 Indoleamine 2,3-dioxygenase 1 9
34292726 10.1021/acs.jmedchem.1c00679 Voltage-gated inwardly rectifying potassium channel KCNH2 2
34292726 10.1021/acs.jmedchem.1c00679 Unchecked 1
34292726 10.1021/acs.jmedchem.1c00679 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine