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Compound Detail

CHEMBL5410506

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CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCCCCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410506
Phase Preclinical
Structure Type MOL
InChI Key TZAXVGPREHBRRS-UHFFFAOYSA-N
3
Targets
10
Activities
4
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

921.5
MW (Da)
9.56
ALogP
12
HBA
2
HBD
160.6
PSA (Ų)
0.04
QED
3
Ro5 Violations
19
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H53ClN8O6
MW 921.50
Aromatic Rings 8
Heavy Atoms 67
NP-Likeness -1.01

Activity Summary

Kd 4 meas. best 7.18
EC50 2 meas. best 6.05
IC50 2 meas. best 6.67
Ki 2 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 6
CHEMBL3714130
 Ki 7.88 7.88 13.2 1
G-protein coupled receptor 6
CHEMBL3714130
 Kd 7.18 7.18 66.1 1
Unchecked
CHEMBL612545
 Kd 7.12 7.12 75.9 1
G-protein coupled receptor 3
CHEMBL4523856
 Kd 6.99 6.755 102.3 2
G-protein coupled receptor 6
CHEMBL3714130
 IC50 6.67 6.67 213.8 1
G-protein coupled receptor 3
CHEMBL4523856
 Ki 6.53 6.53 295.1 1
G-protein coupled receptor 3
CHEMBL4523856
 EC50 6.05 5.95 891.2 2
G-protein coupled receptor 3
CHEMBL4523856
 IC50 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 6 Ki = 13.18 nM 7.88 Competitive total binding affinity to full-length wild-type human brain GPR6 exp... 37907069
G-protein coupled receptor 6 Kd = 66.07 nM 7.18 Specific binding affinity to full-length wild-type human brain GPR6 expressed in... 37907069
Unchecked Kd = 75.86 nM 7.12 Specific binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type h... 37907069
G-protein coupled receptor 3 Kd = 102.33 nM 6.99 Binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3... 37907069
G-protein coupled receptor 6 IC50 = 213.8 nM 6.67 Competitive total binding affinity to full-length wild-type human brain GPR6 exp... 37907069
G-protein coupled receptor 3 Ki = 295.12 nM 6.53 Competitive total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wi... 37907069
G-protein coupled receptor 3 Kd = 302.0 nM 6.52 Specific binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type h... 37907069
G-protein coupled receptor 3 EC50 = 891.25 nM 6.05 Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type huma... 37907069
G-protein coupled receptor 3 IC50 = 1258.93 nM 5.9 Competitive total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wi... 37907069
G-protein coupled receptor 3 EC50 = 1412.54 nM 5.85 Modulation of N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expre... 37907069

Literature References

PubMed DOI Target Context # Activities
37907069 10.1021/acs.jmedchem.3c01707 G-protein coupled receptor 3 14
37907069 10.1021/acs.jmedchem.3c01707 Unchecked 4
37907069 10.1021/acs.jmedchem.3c01707 G-protein coupled receptor 6 3

Data from ChEMBL 36 via Core Engine