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Compound Detail

CHEMBL4858888

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CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858888
Phase Preclinical
Structure Type MOL
InChI Key CAPFNEJTKCIVRA-XJQPTBGDSA-N
4
Targets
7
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
4.98
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.65
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 C22H20ClF2N3O
MW 415.87
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 7 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 9.16 8.25 0.7 2
Indoleamine 2,3-dioxygenase 1
CHEMBL1075294
 IC50 9.0 8.035 1.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.0 5.72 1000.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.72 5.72 1900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 669.55 ng.hr.mL-1 Mus musculus
AUC 166348.0 ng.hr.mL-1 Rattus norvegicus
AUC 115195.99 ng.hr.mL-1 Rattus norvegicus
CL 19.0 mL.min-1.kg-1 Homo sapiens
CL 7.5 mL.min-1.kg-1 Mus musculus
Cmax 8600.0 nM Mus musculus
F 82.0 % Mus musculus
T1/2 2.49 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 = 0.69 nM 9.16 Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... 34292726
Indoleamine 2,3-dioxygenase 1 IC50 = 1.0 nM 9.0 Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incu... 34292726
Indoleamine 2,3-dioxygenase 1 IC50 = 46.0 nM 7.34 Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-try... 34292726
Indoleamine 2,3-dioxygenase 1 IC50 = 85.0 nM 7.07 In vivo inhibition of IDO1 in tumor of po dosed NSG mouse xenografted with human... 34292726
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1000.0 nM 6.0 Inhibition of human ERG by manual patch clamp method 34292726
Cytochrome P450 2C9 IC50 = 1900.0 nM 5.72 Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate... 34292726
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3600.0 nM 5.44 Inhibition of human ERG by fluorescence polarization assay 34292726

Literature References

PubMed DOI Target Context # Activities
34292726 10.1021/acs.jmedchem.1c00679 ADMET 26
34292726 10.1021/acs.jmedchem.1c00679 Indoleamine 2,3-dioxygenase 1 7
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
34292726 10.1021/acs.jmedchem.1c00679 Solute carrier organic anion transporter family member 1B1 1
34292726 10.1021/acs.jmedchem.1c00679 Solute carrier organic anion transporter family member 1B3 1
34292726 10.1021/acs.jmedchem.1c00679 Broad substrate specificity ATP-binding cassette transporter ABCG2 1
34292726 10.1021/acs.jmedchem.1c00679 Bile salt export pump 1

Data from ChEMBL 36 via Core Engine