Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3978935

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3978935
Phase Preclinical
Structure Type MOL
InChI Key ZXDZWWNBSQEKTQ-CQSZACIVSA-N
2
Targets
8
Activities
1
Assay Types
29
PK Parameters
7
Publications
0
Known Names

Molecular Properties

526.5
MW (Da)
4.19
ALogP
8
HBA
1
HBD
95.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F3N8OS
MW 526.55
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 3
CHEMBL4441
 IC50 9.0 8.0717 1.0 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.85 5.805 1400.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 7.0 ng.hr.mL-1 Mus musculus
AUC 191.0 ng.hr.mL-1 Rattus norvegicus
AUC 2890.0 ng.hr.mL-1 Mus musculus
CL 89.0 mL.min-1.g-1 Homo sapiens
CL 0.079 mL.min-1.kg-1 Mus musculus
CL 0.104 mL.min-1.kg-1 Rattus norvegicus
CL 41.0 mL.min-1.kg-1 Mus musculus
CL 12.0 mL.min-1.kg-1 Rattus norvegicus
CL 89.0 mL.min-1.g-1 Homo sapiens
CL 104.0 mL.min-1.g-1 Mus musculus
CL 104.0 mL.min-1.g-1 Rattus norvegicus
CL 41.0 mL.min-1.kg-1 Mus musculus
Cmax 5298.64 nM Mus musculus
Cmax 173.39 nM Rattus norvegicus
Cmax 52986.42 nM Mus musculus
F 72.0 % Mus musculus
F 7.0 % Rattus norvegicus
F 72.0 % Mus musculus
Fu 0.01 - Mus musculus
Fu 0.017 - Rattus norvegicus
Fu 0.023 - Homo sapiens
Fu 0.01 - Mus musculus
Fu 0.017 - Rattus norvegicus
T1/2 0.22 hr Mus musculus
T1/2 0.8 hr Rattus norvegicus
T1/2 0.22 hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.6 hr Rattus norvegicus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 3 IC50 = 1.0 nM 9.0 FLIPR Assay: The bioactivity of compounds is tested in a fluorometric imaging pl... -
C-X-C chemokine receptor type 3 IC50 = 1.6 nM 8.8 Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells c... 35947786
C-X-C chemokine receptor type 3 IC50 = 1.6 nM 8.8 Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measure... 35969159
C-X-C chemokine receptor type 3 IC50 = 31.0 nM 7.51 Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as r... 35947786
C-X-C chemokine receptor type 3 IC50 = 70.0 nM 7.16 Inhibition of CXCR3 receptor internalization in human venous whole blood incubat... 35947786
C-X-C chemokine receptor type 3 IC50 = 70.0 nM 7.16 Antagonist activity at human recombinant CXCR3 in human venous blood assessed as... 35969159
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1400.0 nM 5.85 Inhibition of hERG by Qpatch-clamp method 35969159
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1750.0 nM 5.76 Inhibition of hERG expressed in CHO cells by Q patch-clamp method 35947786

Literature References

PubMed DOI Target Context # Activities
35947786 10.1021/acs.jmedchem.2c00675 ADMET 19
35969159 10.1021/acs.jmedchem.2c00676 ADMET 13
35947786 10.1021/acs.jmedchem.2c00675 C-X-C chemokine receptor type 3 3
35969159 10.1021/acs.jmedchem.2c00676 No relevant target 3
35969159 10.1021/acs.jmedchem.2c00676 C-X-C chemokine receptor type 3 2
35969159 10.1021/acs.jmedchem.2c00676 Voltage-gated inwardly rectifying potassium channel KCNH2 2
35947786 10.1021/acs.jmedchem.2c00675 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine