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Compound Detail

CHEMBL5567610

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Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567610
Phase Preclinical
Structure Type MOL
InChI Key YVICAZJLKUSZMU-FPYGCLRLSA-N
3
Targets
7
Activities
2
Assay Types
13
PK Parameters
5
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
3.64
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19BrN4O2S
MW 471.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.39

Activity Summary

IC50 6 meas. best 9.14
Kd 1 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 Kd 9.21 9.21 0.6 1
U-937
CHEMBL612794
 IC50 9.14 9.14 0.7 1
G-protein coupled receptor 183
CHEMBL3259470
 IC50 9.09 8.995 0.8 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.06 5.06 8710.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1918.0 ng.hr.mL-1 Mus musculus
AUC 4092.0 ng.hr.mL-1 Mus musculus
CL 8.717 mL.min-1.kg-1 Mus musculus
Cmax 0.828 ug.mL-1 Mus musculus
Cmax 817.0 ng/mg Mus musculus
F 71.1 % Mus musculus
T1/2 1.61 hr Mus musculus
T1/2 2.24 hr Mus musculus
T1/2 2.517 hr Homo sapiens
T1/2 2.35 hr Mus musculus
T1/2 6.417 hr Canis lupus familiaris
T1/2 1.358 hr Macaca mulatta
Vd 1.212 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 Kd = 0.6166 nM 9.21 Antagonist potency at GPR183 (unknown origin) transfected in HEK293 cells by sch... 38417036
U-937 IC50 = 0.73 nM 9.14 Antimigratory activity against human U-937 cells assessed as inhibition of 7alph... 38417036
G-protein coupled receptor 183 IC50 = 0.82 nM 9.09 Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incub... 38417036
G-protein coupled receptor 183 IC50 = 0.82 nM 9.09 Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells asses... 38417036
G-protein coupled receptor 183 IC50 = 0.88 nM 9.06 Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells co-ex... 38417036
G-protein coupled receptor 183 IC50 = 1.83 nM 8.74 Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells cotra... 38417036
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8710.0 nM 5.06 Inhibition of human ERG expressed in CHO cells by Q-patch automated patch clamp ... 38417036

Literature References

PubMed DOI Target Context # Activities
38417036 10.1021/acs.jmedchem.3c01905 ADMET 35
38417036 10.1021/acs.jmedchem.3c01905 Mus musculus 7
38417036 10.1021/acs.jmedchem.3c01905 G-protein coupled receptor 183 6
38417036 10.1021/acs.jmedchem.3c01905 U-937 4
38417036 10.1021/acs.jmedchem.3c01905 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine