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Compound Detail

CHEMBL3683287

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N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3683287
Phase Preclinical
Structure Type MOL
InChI Key ABKCBHGHCYFDNT-UHFFFAOYSA-N
10
Targets
11
Activities
2
Assay Types
16
PK Parameters
20
Publications
0
Known Names

Molecular Properties

428.8
MW (Da)
4.21
ALogP
6
HBA
1
HBD
115.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10ClFN4O3S
MW 428.83
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.99

Activity Summary

IC50 10 meas. best 7.92
Ki 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
 IC50 7.92 7.905 12.0 2
Organic anion transporter 3
CHEMBL1641348
 IC50 6.14 6.14 720.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.38 5.38 4200.0 1
Unchecked
CHEMBL612545
 Ki 5.32 5.32 4800.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.92 4.92 11900.0 1
Solute carrier family 22 member 6
CHEMBL1641347
 IC50 4.85 4.85 14000.0 1
Solute carrier family 22 member 11
CHEMBL2073677
 IC50 4.85 4.85 14000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.76 4.76 17500.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.76 4.76 17200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.17 4.17 67000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.0001 mL.min-1.kg-1 Canis lupus familiaris
CL 0.0001 mL.min-1.kg-1 Rattus norvegicus
CL 95.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.39 mL.min-1.kg-1 Rattus norvegicus
CL 229.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.48 mL.min-1.kg-1 Rattus norvegicus
CL 18.0 mL.min-1.g-1 Canis lupus familiaris
CL 14.0 mL.min-1.g-1 Rattus norvegicus
CL 13.0 mL.min-1.g-1 Homo sapiens
F 100.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
Fu 0.0041 - Canis lupus familiaris
Fu 0.0021 - Rattus norvegicus
Fu 0.0012 - Homo sapiens
T1/2 6.7 hr Rattus norvegicus
T1/2 7.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 22 member 12 IC50 = 12.0 nM 7.92 Inhibition of human C-terminal eGFP-tagged URAT1 long isoform expressed in CHO c... -
Solute carrier family 22 member 12 IC50 = 13.0 nM 7.89 Inhibition Assay: Assay compound plates were prepared by diluting the compounds ... -
Organic anion transporter 3 IC50 = 720.0 nM 6.14 Inhibition of OAT3 (unknown origin) -
Cytochrome P450 2C9 IC50 = 4200.0 nM 5.38 Inhibition of CYP2C9 (unknown origin) -
Unchecked Ki = 4800.0 nM 5.32 Inhibition of GABAA receptor (unknown origin) -
Cytochrome P450 2C8 IC50 = 11900.0 nM 4.92 Inhibition of CYP2C8 (unknown origin) -
Solute carrier family 22 member 11 IC50 = 14000.0 nM 4.85 Inhibition of OAT4 (unknown origin) -
Solute carrier family 22 member 6 IC50 = 14000.0 nM 4.85 Inhibition of OAT1 (unknown origin) -
Cytochrome P450 3A4 IC50 = 17500.0 nM 4.76 Inhibition of CYP3A4 (unknown origin) -
Cytochrome P450 2C19 IC50 = 17200.0 nM 4.76 Inhibition of CYP2C19 (unknown origin) -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 67000.0 nM 4.17 Inhibition of human ERG by patch clamp method -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00190D ADMET 32
- 10.1039/C6MD00190D NON-PROTEIN TARGET 10
- 10.1039/C6MD00190D Rattus norvegicus 8
- 10.1039/C6MD00190D Canis familiaris 4
- 10.1039/C6MD00190D No relevant target 3
- 10.1039/C6MD00190D Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.1039/C6MD00190D Sodium channel protein type 5 subunit alpha 1
- 10.1039/C6MD00190D Solute carrier family 22 member 11 1
- 10.1039/C6MD00190D Organic anion transporter 3 1
- 10.1039/C6MD00190D Solute carrier family 22 member 6 1
- 10.1039/C6MD00190D Cytochrome P450 3A4 1
- 10.1039/C6MD00190D Cytochrome P450 2D6 1
- 10.1039/C6MD00190D Cytochrome P450 2C19 1
- 10.1039/C6MD00190D Cytochrome P450 2C9 1
- 10.1039/C6MD00190D Cytochrome P450 2C8 1
- 10.1039/C6MD00190D Cytochrome P450 1A2 1
- 10.1039/C6MD00190D Solute carrier organic anion transporter family member 2B1 1
- 10.1039/C6MD00190D Solute carrier organic anion transporter family member 1B3 1
- 10.1039/C6MD00190D Solute carrier organic anion transporter family member 1B1 1
- 10.1039/C6MD00190D Sodium channel protein type 9 subunit alpha 1

Data from ChEMBL 36 via Core Engine