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Compound Detail

CHEMBL4061747

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CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061747
Phase Preclinical
Structure Type MOL
InChI Key USTXXAKVNIABFI-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
12
PK Parameters
10
Publications
0
Known Names

Molecular Properties

573.7
MW (Da)
4.18
ALogP
9
HBA
1
HBD
101.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32FN7O2S
MW 573.70
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.54

Activity Summary

IC50 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3826870
 IC50 7.66 7.66 22.0 2
Autotaxin
CHEMBL3691
 IC50 7.57 7.435 27.0 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Mus musculus
CL 51.67 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Mus musculus
CL 51.67 mL.min-1.kg-1 Rattus norvegicus
CL - - Canis lupus familiaris
F 12.0 % Mus musculus
F 15.0 % Rattus norvegicus
F 12.0 % Mus musculus
F 15.0 % Rattus norvegicus
F - % Canis lupus familiaris
T1/2 2.0 hr Mus musculus
T1/2 2.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 22.0 nM 7.66 Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic... 28731719
Autotaxin IC50 = 22.0 nM 7.66 Inhibition of ATX in rat plasma assessed as reduction in LPA 18:2 production aft... 28414242
Autotaxin IC50 = 27.0 nM 7.57 Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins b... 28731719
Autotaxin IC50 = 27.0 nM 7.57 Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30... 28731719
Autotaxin IC50 = 27.0 nM 7.57 Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradi... 28414242
Autotaxin IC50 = 50.0 nM 7.3 Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (Uni... -
Autotaxin IC50 = 50.0 nM 7.3 In Vitro Assay: TABLE V: 5 μL of a dilution series of compound, starting from 20... -
Autotaxin IC50 = 50.0 nM 7.3 Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemic... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2900.0 nM 5.54 Inhibition of human ERG by automated patch clamp assay 28414242

Literature References

PubMed DOI Target Context # Activities
28731719 10.1021/acs.jmedchem.7b00647 Rattus norvegicus 7
28731719 10.1021/acs.jmedchem.7b00647 Mus musculus 4
28731719 10.1021/acs.jmedchem.7b00647 Plasma 4
28731719 10.1021/acs.jmedchem.7b00647 Autotaxin 3
28414242 10.1021/acs.jmedchem.7b00032 Autotaxin 2
28414242 10.1021/acs.jmedchem.7b00032 Mus musculus 2
28414242 10.1021/acs.jmedchem.7b00032 Rattus norvegicus 2
28414242 10.1021/acs.jmedchem.7b00032 Canis familiaris 2
28414242 10.1021/acs.jmedchem.7b00032 Cytochrome P450 3A4 1
28414242 10.1021/acs.jmedchem.7b00032 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine