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Compound Detail

CHEMBL4534980

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

Basic Information

ChEMBL ID CHEMBL4534980
Name (S)-ZINC-3573
Phase Preclinical
Structure Type MOL
InChI Key XKBSPAZCFAIBJL-HNNXBMFYSA-N
5
Targets
15
Activities
1
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

Extended Properties

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

Activity Summary

Ki 15 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.01 6.01 972.9 3
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.96 5.96 1083.9 3
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.67 5.65 2113.5 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.54 5.5333 2884.0 3
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.45 5.4433 3548.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 972.86 nM 6.01 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 977.24 nM 6.01 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 973.0 nM 6.01 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000345a TMEM97 -
5-hydroxytryptamine receptor 6 Ki = 1092.22 nM 5.96 GPCRScan assay: inhibition of 5-HT6 -
5-hydroxytryptamine receptor 6 Ki = 1083.93 nM 5.96 GPCRScan assay: inhibition of 5-HT6 -
5-hydroxytryptamine receptor 6 Ki = 1092.0 nM 5.96 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000345a HTR6 -
Alpha-1B adrenergic receptor Ki = 2113.49 nM 5.67 GPCRScan assay: inhibition of Alpha1B -
Alpha-1B adrenergic receptor Ki = 2293.6 nM 5.64 GPCRScan assay: inhibition of Alpha1B -
Alpha-1B adrenergic receptor Ki = 2294.0 nM 5.64 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000345a ADRA1B -
5-hydroxytryptamine receptor 1D Ki = 2884.03 nM 5.54 GPCRScan assay: inhibition of 5-HT1D -
5-hydroxytryptamine receptor 1D Ki = 2961.88 nM 5.53 GPCRScan assay: inhibition of 5-HT1D -
5-hydroxytryptamine receptor 1D Ki = 2962.0 nM 5.53 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000345a HTR1D -
5-hydroxytryptamine receptor 3A Ki = 3548.13 nM 5.45 GPCRScan assay: inhibition of 5-HT3 -
5-hydroxytryptamine receptor 3A Ki = 3626.13 nM 5.44 GPCRScan assay: inhibition of 5-HT3 -
5-hydroxytryptamine receptor 3A Ki = 3626.0 nM 5.44 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000345a HTR3A -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507322 5-hydroxytryptamine receptor 3A 3
- 10.6019/CHEMBL4507322 5-hydroxytryptamine receptor 1D 3
- 10.6019/CHEMBL4507322 Sigma intracellular receptor 2 3
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 3
- 10.6019/CHEMBL4507322 Alpha-1B adrenergic receptor 3
- 10.6019/CHEMBL4507322 5-hydroxytryptamine receptor 6 3
- 10.6019/CHEMBL4507322 GABA-A receptor; anion channel 2
- 10.6019/CHEMBL4507322 Mas-related G-protein coupled receptor member X2 2
- 10.1021/acschembio.2c00877 Colon organoid 1
- 10.6019/CHEMBL4507322 Muscarinic acetylcholine receptor M3 1
- 10.6019/CHEMBL4507322 Muscarinic acetylcholine receptor M1 1
- 10.6019/CHEMBL4507322 Histamine H3 receptor 1
- 10.6019/CHEMBL4507322 5-hydroxytryptamine receptor 5A 1

Data from ChEMBL 36 via Core Engine