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Compound Detail

CHEMBL4086143

PF-06840003
Phase I
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Phase I
O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086143
Name PF-06840003
Phase Phase I
Structure Type MOL
InChI Key MXKLDYKORJEOPR-UHFFFAOYSA-N

Known Names

Pf-06840003
5
Targets
39
Activities
2
Assay Types
28
PK Parameters
20
Publications
1
Known Names
2
Indications

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
Chirality Racemic

Extended Properties

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

Indications

Astrocytoma Oligodendroglioma

Activity Summary

IC50 36 meas. best 9.92
Kd 3 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 9.92 6.4728 0.1 25
Indoleamine 2,3-dioxygenase 1
CHEMBL1075294
 IC50 7.03 6.2233 94.0 3
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 Kd 6.5 5.3333 320.0 3
Unchecked
CHEMBL612545
 IC50 6.23 6.23 590.0 2
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 4.18 4.18 65400.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.11 4.11 78000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 237.0 ng.hr.mL-1 Canis lupus familiaris
AUC 6940.0 ng.hr.mL-1 Rattus norvegicus
AUC 2170.0 ng.hr.mL-1 Mus musculus
AUC 423.0 ng.hr/Kg Canis lupus familiaris
AUC 2520.0 ng.hr/Kg Rattus norvegicus
AUC 1160.0 ng.hr/Kg Mus musculus
CL 20.0 mL.min-1.kg-1 Canis lupus familiaris
CL 3.44 mL.min-1.kg-1 Rattus norvegicus
CL 7.21 mL.min-1.kg-1 Mus musculus
CL 7.2 mL.min-1.kg-1 Rattus norvegicus
CL 2.9 mL.min-1.kg-1 Homo sapiens
Cmax 943.11 nM Canis lupus familiaris
Cmax 4241.85 nM Rattus norvegicus
Cmax 2316.87 nM Mus musculus
F 18.6 % Canis lupus familiaris
F 94.0 % Rattus norvegicus
F 59.3 % Mus musculus
Fu 0.45 - Homo sapiens
Fu 0.25 - Rattus norvegicus
T1/2 0.84 hr Canis lupus familiaris
T1/2 2.42 hr Rattus norvegicus
T1/2 2.48 hr Mus musculus
T1/2 0.802 hr Canis lupus familiaris
T1/2 2.22 hr Rattus norvegicus
T1/2 2.5 hr Mus musculus
Tmax 0.25 hr Canis lupus familiaris
Tmax 1.3 hr Rattus norvegicus
Tmax 0.58 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 = 0.12 nM 9.92 Inhibition of IDO1 (unknown origin) 35696861
Indoleamine 2,3-dioxygenase 1 IC50 = 70.0 nM 7.16 Inhibition of IDO1 in irradiated human SKOV3 cells co-cultured with human PBMCs ... 29220788
Indoleamine 2,3-dioxygenase 1 IC50 = 94.0 nM 7.03 Inhibition of IDO1 in mouse P815 Clone 12 cells assessed as reduction in kynuren... 29220788
Indoleamine 2,3-dioxygenase 1 IC50 = 150.0 nM 6.82 Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by ... 29111717
Indoleamine 2,3-dioxygenase 1 IC50 = 150.0 nM 6.82 Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... -
Indoleamine 2,3-dioxygenase 1 IC50 = 150.0 nM 6.82 Enzymatic Activity Assay: The compounds of the present invention inhibit the enz... -
Indoleamine 2,3-dioxygenase 1 IC50 = 150.0 nM 6.82 Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... -
Indoleamine 2,3-dioxygenase 1 IC50 = 210.0 nM 6.68 Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 ... 30469041
Indoleamine 2,3-dioxygenase 1 IC50 = 210.0 nM 6.68 Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... -
Indoleamine 2,3-dioxygenase 1 IC50 = 210.0 nM 6.68 Enzymatic Activity Assay: The compounds of the present invention inhibit the enz... -
Indoleamine 2,3-dioxygenase 1 IC50 = 216.0 nM 6.67 Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expres... 34292726
Indoleamine 2,3-dioxygenase 1 Kd = 320.0 nM 6.5 Binding affinity to ferric form of human recombinant IDO-1 in absence of oxygen 29111717
Indoleamine 2,3-dioxygenase 1 IC50 = 370.0 nM 6.43 Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine producti... 35938398
Indoleamine 2,3-dioxygenase 1 IC50 = 410.0 nM 6.39 Inhibition of IDO1 (unknown origin) 34752953
Indoleamine 2,3-dioxygenase 1 IC50 = 410.0 nM 6.39 Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... -
Indoleamine 2,3-dioxygenase 1 IC50 = 410.0 nM 6.39 Inhibition of human IDO1 34854662
Indoleamine 2,3-dioxygenase 1 IC50 = 410.0 nM 6.39 Inhibition of recombinant full-length human IDO1 by mass spectrometric analysis 31961685
Indoleamine 2,3-dioxygenase 1 IC50 = 410.0 nM 6.39 Inhibition of human recombinant IDO1 assessed as reduction in kynurenine product... 29220788
Indoleamine 2,3-dioxygenase 1 IC50 = 410.0 nM 6.39 Inhibition of recombinant human full length IDO1 by mass spectrometry based enzy... 32247733
Indoleamine 2,3-dioxygenase 1 IC50 = 410.0 nM 6.39 Inhibition of human recombinant IDO-1 using tryptophan as substrate after 22 min... 29111717

Literature References

PubMed DOI Target Context # Activities
29111717 10.1021/acs.jmedchem.7b00974 ADMET 15
29111717 10.1021/acs.jmedchem.7b00974 Mus musculus 10
29111717 10.1021/acs.jmedchem.7b00974 Indoleamine 2,3-dioxygenase 1 10
29111717 10.1021/acs.jmedchem.7b00974 Canis familiaris 9
29111717 10.1021/acs.jmedchem.7b00974 Rattus norvegicus 9
29220788 10.1016/j.ejmech.2017.11.088 Indoleamine 2,3-dioxygenase 1 6
29111717 10.1021/acs.jmedchem.7b00974 Unchecked 6
29111717 10.1021/acs.jmedchem.7b00974 Cytochrome P450 2C9 3
29111717 10.1021/acs.jmedchem.7b00974 Hepatocyte 3
29111717 10.1021/acs.jmedchem.7b00974 Cytochrome P450 2D6 3
29111717 10.1021/acs.jmedchem.7b00974 Cytochrome P450 3A4 3
29111717 10.1021/acs.jmedchem.7b00974 Cytochrome P450 1A2 3
29111717 10.1021/acs.jmedchem.7b00974 Cytochrome P450 2C19 3
34752953 10.1016/j.ejmech.2021.113967 Indoleamine 2,3-dioxygenase 1 2
34292726 10.1021/acs.jmedchem.1c00679 ADMET 2
29111717 10.1021/acs.jmedchem.7b00974 Plasma 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
35938398 10.1021/acs.jmedchem.2c00677 Indoleamine 2,3-dioxygenase 1 2
29111717 10.1021/acs.jmedchem.7b00974 CT26 2
29111717 10.1021/acs.jmedchem.7b00974 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine