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Compound Detail

CHEMBL1341270

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Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1ccc(Cl)cc1)=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1341270
Phase Preclinical
Structure Type MOL
InChI Key MFEIZMHODFOWAT-UHFFFAOYSA-N
5
Targets
17
Activities
2
Assay Types
7
PK Parameters
10
Publications
0
Known Names

Molecular Properties

440.7
MW (Da)
2.74
ALogP
6
HBA
1
HBD
68.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11ClF6N4O2
MW 440.73
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.70

Activity Summary

IC50 12 meas. best 6.39
EC50 5 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.42 5.848 383.0 5
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.39 6.39 410.0 1
Glucagon-like peptide 1 receptor
CHEMBL1784
 IC50 6.19 6.175 645.6 4
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.92 5.67 1200.0 2
Unchecked
CHEMBL612545
 IC50 5.79 5.595 1620.0 4
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.4 5.4 4010.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.79 mL.min-1.kg-1 Rattus norvegicus
CL - mL.min-1.kg-1 Rattus norvegicus
CL 2.03 mL.min-1.kg-1 Homo sapiens
F 50.0 % Rattus norvegicus
Fu 0.011 - Rattus norvegicus
Fu 0.007 - Homo sapiens
T1/2 9.783 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 383.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Cytochrome P450 2C9 IC50 = 410.0 nM 6.39 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 28103022
Unchecked EC50 = 628.0 nM 6.2 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Glucagon-like peptide 1 receptor IC50 = 645.65 nM 6.19 Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAM... 28103022
Glucagon-like peptide 1 receptor IC50 = 650.0 nM 6.19 Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAM... 28103022
Glucagon-like peptide 1 receptor IC50 = 690.0 nM 6.16 Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAM... 28103022
Glucagon-like peptide 1 receptor IC50 = 691.83 nM 6.16 Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAM... 28103022
Sphingosine 1-phosphate receptor 2 IC50 = 1200.0 nM 5.92 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Unchecked IC50 = 1620.0 nM 5.79 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 1930.0 nM 5.71 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 2613.0 nM 5.58 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 2723.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 2829.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 3250.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Sphingosine 1-phosphate receptor 2 IC50 = 3792.0 nM 5.42 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
Cytochrome P450 1A2 IC50 = 4010.0 nM 5.4 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 28103022
Unchecked IC50 = 4923.0 nM 5.31 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -

Literature References

PubMed DOI Target Context # Activities
28103022 10.1021/acs.jmedchem.6b01706 Glucagon-like peptide 1 receptor 8
28103022 10.1021/acs.jmedchem.6b01706 Rattus norvegicus 6
28103022 10.1021/acs.jmedchem.6b01706 ADMET 3
28103022 10.1021/acs.jmedchem.6b01706 Plasma 3
28103022 10.1021/acs.jmedchem.6b01706 Glucagon receptor 1
28103022 10.1021/acs.jmedchem.6b01706 Cytochrome P450 1A2 1
28103022 10.1021/acs.jmedchem.6b01706 Cytochrome P450 2C9 1
28103022 10.1021/acs.jmedchem.6b01706 Cytochrome P450 3A4 1
28103022 10.1021/acs.jmedchem.6b01706 Cytochrome P450 2D6 1
28103022 10.1021/acs.jmedchem.6b01706 Brain 1

Data from ChEMBL 36 via Core Engine