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

CHEMBL4520293

(R)-ZINC-3573
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
CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520293
Name (R)-ZINC-3573
Phase Preclinical
Structure Type MOL
InChI Key XKBSPAZCFAIBJL-OAHLLOKOSA-N
12
Targets
33
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
2.54
ALogP
5
HBA
0
HBD
36.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C18H21N5
MW 307.40
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.81

Activity Summary

Ki 25 meas. best 6.45
EC50 6 meas. best 6.13
Kd 2 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 6.45 6.435 354.8 4
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.32 6.3125 478.6 4
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.13 6.13 741.3 4
Mas-related G-protein coupled receptor member X2
CHEMBL5849
 EC50 6.13 6.065 740.0 6
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.96 5.96 1096.5 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.8 5.795 1584.9 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.77 5.765 1698.2 2
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 5.73 5.72 1862.1 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.54 5.535 2884.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.5 5.495 3162.3 2
Mitogen-activated protein kinase 8
CHEMBL2276
 Kd 4.72 4.72 19000.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 Kd 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 354.81 nM 6.45 GPCRScan assay: inhibition of D2 -
D(2) dopamine receptor Ki = 369.37 nM 6.43 GPCRScan assay: inhibition of D2 -
D(2) dopamine receptor Ki = 369.37 nM 6.43 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000353a DRD2 -
D(2) dopamine receptor Ki = 369.37 nM 6.43 Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000353a DRD2 -
Sigma intracellular receptor 2 Ki = 478.63 nM 6.32 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 489.44 nM 6.31 Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000353a TMEM97 -
Sigma intracellular receptor 2 Ki = 489.44 nM 6.31 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000353a TMEM97 -
Sigma intracellular receptor 2 Ki = 489.44 nM 6.31 GPCRScan assay: inhibition of Sigma 2 -
Mas-related G-protein coupled receptor member X2 EC50 = 740.0 nM 6.13 Affinity On-target Cellular interaction (PRESTO-Tango concentration response ass... -
5-hydroxytryptamine receptor 6 Ki = 748.23 nM 6.13 Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000353a HTR6 -
5-hydroxytryptamine receptor 6 Ki = 748.23 nM 6.13 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000353a HTR6 -
5-hydroxytryptamine receptor 6 Ki = 741.31 nM 6.13 GPCRScan assay: inhibition of 5-HT6 -
5-hydroxytryptamine receptor 6 Ki = 748.23 nM 6.13 GPCRScan assay: inhibition of 5-HT6 -
Mas-related G-protein coupled receptor member X2 EC50 = 740.0 nM 6.13 Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as... 28288109
Mas-related G-protein coupled receptor member X2 EC50 = 740.0 nM 6.13 PRESTO-Tango concentration response assay -
Mas-related G-protein coupled receptor member X2 EC50 = 1000.0 nM 6.0 Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in t... 28288109
Mas-related G-protein coupled receptor member X2 EC50 = 1000.0 nM 6.0 Selectivity interaction (FLIPR assay) EUB0000353a MRGPRX2 -
Mas-related G-protein coupled receptor member X2 EC50 = 1000.0 nM 6.0 FLIPR assay -
Sodium-dependent dopamine transporter Ki = 1109.25 nM 5.96 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 1096.48 nM 5.96 GPCRScan assay: inhibition of DAT -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 8
- 10.6019/CHEMBL4689842 U2OS 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507322 GABA-A receptor; anion channel 4
- 10.6019/CHEMBL4507322 5-hydroxytryptamine receptor 1A 3
- 10.6019/CHEMBL4507322 5-hydroxytryptamine receptor 1D 3
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 3
- 10.6019/CHEMBL4507322 D(2) dopamine receptor 3
- 10.6019/CHEMBL4507322 5-hydroxytryptamine receptor 6 3
- 10.6019/CHEMBL4507322 Sodium-dependent dopamine transporter 3
- 10.6019/CHEMBL4507322 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507322 5-hydroxytryptamine receptor 1B 3
- 10.6019/CHEMBL4507322 5-hydroxytryptamine receptor 3A 3
- 10.6019/CHEMBL5212743 D(2) dopamine receptor 2
- 10.6019/CHEMBL5608109 Hepatocyte spheroids 2
- 10.6019/CHEMBL5212743 Sigma intracellular receptor 2 2

Data from ChEMBL 36 via Core Engine