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Compound Detail

CHEMBL5086258

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Cc1cc(I)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086258
Phase Preclinical
Structure Type MOL
InChI Key SVLAHMNAIPTSSR-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

498.4
MW (Da)
5.43
ALogP
5
HBA
1
HBD
67.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15IN4OS
MW 498.35
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.80

Activity Summary

Ki 8 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.21 8.21 6.1 1
Adenosine receptor A3
CHEMBL1075269
 Ki 7.91 7.91 12.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.47 6.47 340.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.91 5.91 1240.0 1
Translocator protein
CHEMBL5742
 Ki 5.88 5.88 1330.0 1
Adenosine receptor A1
CHEMBL3688
 Ki 5.58 5.58 2640.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.43 5.43 3690.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.06 5.06 8770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 6.12 nM 8.21 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in HE... 35450351
Adenosine receptor A3 Ki = 12.4 nM 7.91 Displacement of [125I]I-AB-MECA from mouse adenosine A3 receptor expressed in HE... 35450351
D(3) dopamine receptor Ki = 340.0 nM 6.47 Binding affinity to human D3 receptor by radioligand binding assay 35450351
D(4) dopamine receptor Ki = 1240.0 nM 5.91 Binding affinity to human D4 receptor by radioligand binding assay 35450351
Translocator protein Ki = 1330.0 nM 5.88 Binding affinity to human TSPO receptor by radioligand binding assay 35450351
Adenosine receptor A1 Ki = 2640.0 nM 5.58 Displacement of [3H] DPCPX from mouse adenosine A1 receptor expressed in HEK293 ... 35450351
Sigma intracellular receptor 2 Ki = 3690.0 nM 5.43 Binding affinity to human sigma2 receptor by radioligand binding assay 35450351
Adenosine receptor A1 Ki = 8770.0 nM 5.06 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in HEK293 ... 35450351

Literature References

PubMed DOI Target Context # Activities
35450351 10.1021/acsmedchemlett.1c00685 Adenosine receptor A3 2
35450351 10.1021/acsmedchemlett.1c00685 Adenosine receptor A2a 2
35450351 10.1021/acsmedchemlett.1c00685 Adenosine receptor A1 2
35450351 10.1021/acsmedchemlett.1c00685 Adenosine receptor A2b 1
35450351 10.1021/acsmedchemlett.1c00685 Sigma intracellular receptor 2 1
35450351 10.1021/acsmedchemlett.1c00685 Translocator protein 1
35450351 10.1021/acsmedchemlett.1c00685 D(3) dopamine receptor 1
35450351 10.1021/acsmedchemlett.1c00685 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine