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Compound Detail

CHEMBL5094181

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O=C(NCCCn1ccnc1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5094181
Phase Preclinical
Structure Type MOL
InChI Key RIGHCDSORZCRDE-UHFFFAOYSA-N
10
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.08
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C25H22N6O
MW 422.49
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.76

Activity Summary

Ki 19 meas. best 8.0
IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spermine oxidase
CHEMBL2176769
 IC50 8.0 6.96 10.0 2
Spermine oxidase
CHEMBL2176769
 Ki 8.0 8.0 9.9 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.71 6.5925 195.0 4
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.39 6.355 407.4 2
Unchecked
CHEMBL612545
 Ki 6.3 6.3 497.6 2
Peroxisomal N(1)-acetyl-spermine/spermidine oxidase
CHEMBL2105
 IC50 6.1 6.1 790.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.05 6.05 891.2 2
Kappa-type opioid receptor
CHEMBL237
 Ki 5.93 5.93 1169.0 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.72 5.72 1905.5 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.45 5.45 3548.1 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.42 5.42 3801.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spermine oxidase IC50 = 10.0 nM 8.0 HyPerBlu SMOX enzymatic assay -
Spermine oxidase Ki = 9.9 nM 8.0 Horseradish Peroxidase (HRP) Fluorescence Assay -
5-hydroxytryptamine receptor 1D Ki = 194.98 nM 6.71 GPCRScan assay: inhibition of 5-HT1D -
5-hydroxytryptamine receptor 1D Ki = 219.42 nM 6.66 GPCRScan assay: inhibition of 5-HT1D -
5-hydroxytryptamine receptor 1D Ki = 318.49 nM 6.5 GPCRScan assay: inhibition of 5-HT1D -
5-hydroxytryptamine receptor 1D Ki = 316.23 nM 6.5 GPCRScan assay: inhibition of 5-HT1D -
5-hydroxytryptamine receptor 1B Ki = 407.38 nM 6.39 GPCRScan assay: inhibition of 5-HT1B -
5-hydroxytryptamine receptor 1B Ki = 477.93 nM 6.32 GPCRScan assay: inhibition of 5-HT1B -
Unchecked Ki = 501.19 nM 6.3 GPCRScan assay: inhibition of GABA/PBR -
Unchecked Ki = 497.62 nM 6.3 GPCRScan assay: inhibition of GABA/PBR -
Peroxisomal N(1)-acetyl-spermine/spermidine oxidase IC50 = 790.0 nM 6.1 HyPerBlu POAX enzymatic assay -
5-hydroxytryptamine receptor 2B Ki = 897.02 nM 6.05 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 891.25 nM 6.05 GPCRScan assay: inhibition of 5-HT2B -
Kappa-type opioid receptor Ki = 1168.96 nM 5.93 GPCRScan assay: inhibition of KOR -
Kappa-type opioid receptor Ki = 1174.9 nM 5.93 GPCRScan assay: inhibition of KOR -
Spermine oxidase IC50 = 1200.0 nM 5.92 SMOX CETSA assay -
Sigma intracellular receptor 2 Ki = 1924.86 nM 5.72 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 1905.46 nM 5.72 GPCRScan assay: inhibition of Sigma 2 -
Alpha-2B adrenergic receptor Ki = 3579.32 nM 5.45 GPCRScan assay: inhibition of Alpha2B -
Alpha-2B adrenergic receptor Ki = 3548.13 nM 5.45 GPCRScan assay: inhibition of Alpha2B -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058647 5-hydroxytryptamine receptor 1D 5
- 10.6019/CHEMBL5058647 5-hydroxytryptamine receptor 1B 4
- 10.6019/CHEMBL5058647 5-hydroxytryptamine receptor 2B 4
- 10.6019/CHEMBL5058647 Kappa-type opioid receptor 4
- 10.6019/CHEMBL5058647 Unchecked 4
- 10.6019/CHEMBL5058647 Alpha-2A adrenergic receptor 3
- 10.6019/CHEMBL5058647 Alpha-2B adrenergic receptor 3
- 10.6019/CHEMBL5058647 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL5058647 Spermine oxidase 3
- 10.6019/CHEMBL5058647 5-hydroxytryptamine receptor 2A 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5058647 Muscarinic acetylcholine receptor M4 2
- 10.6019/CHEMBL5058647 3',5'-cyclic-AMP phosphodiesterase 4D 1
- 10.6019/CHEMBL5058647 Substance-K receptor 1
- 10.6019/CHEMBL5058647 Cholecystokinin receptor type A 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5058647 Adenosine receptor A3 1
- 10.6019/CHEMBL5058647 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine