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Compound Detail

CHEMBL5594692

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COc1ccc2c3ccnc(C)c3n(CCN(C)C)c2c1.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594692
Phase Preclinical
Structure Type MOL
InChI Key PYNQBDJPTXAZRX-WLHGVMLRSA-N
Parent Compound CHEMBL6068987
Active Moiety CHEMBL6068987
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.07
ALogP
4
HBA
0
HBD
30.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O5
MW 399.45
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.44

Activity Summary

IC50 5 meas. best 6.68
Ki 4 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.68 6.68 209.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.66 6.66 218.8 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.79 5.79 1610.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 5.53 5.53 2950.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 4.83 4.825 14791.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 209.0 nM 6.68 Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate incubated for ... 38648167
5-hydroxytryptamine receptor 2C Ki = 218.78 nM 6.66 Displacement of [3H]-LSD from 5-HT2C receptor (unknown origin) expressed in HEK2... 38648167
5-hydroxytryptamine receptor 2C Ki = 219.0 nM 6.66 Displacement of [3H]-LSD from 5-HT2C receptor (unknown origin) expressed in HEK2... 38648167
5-hydroxytryptamine receptor 2A Ki = 1621.81 nM 5.79 Displacement of [3H]-LSD from 5-HT2A receptor (unknown origin) expressed in HEK2... 38648167
5-hydroxytryptamine receptor 2A Ki = 1610.0 nM 5.79 Displacement of [3H]-LSD from 5-HT2A receptor (unknown origin) expressed in HEK2... 38648167
5-hydroxytryptamine receptor 2C IC50 = 2951.21 nM 5.53 Antagonist activity at recombinant human 5-HT2C expressed in CHO-K1 cells assess... 38648167
5-hydroxytryptamine receptor 2C IC50 = 2950.0 nM 5.53 Antagonist activity at recombinant human 5-HT2C expressed in CHO-K1 cells assess... 38648167
5-hydroxytryptamine receptor 2A IC50 = 14791.08 nM 4.83 Antagonist activity at recombinant human 5-HT2A expressed in CHO-K1 cells assess... 38648167
5-hydroxytryptamine receptor 2A IC50 = 15000.0 nM 4.82 Antagonist activity at recombinant human 5-HT2A expressed in CHO-K1 cells assess... 38648167

Literature References

PubMed DOI Target Context # Activities
38648167 10.1021/acs.jmedchem.3c01696 5-hydroxytryptamine receptor 2A 7
38648167 10.1021/acs.jmedchem.3c01696 5-hydroxytryptamine receptor 2C 5
38648167 10.1021/acs.jmedchem.3c01696 Cortical neurone 3
38648167 10.1021/acs.jmedchem.3c01696 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
38648167 10.1021/acs.jmedchem.3c01696 ADMET 2
38648167 10.1021/acs.jmedchem.3c01696 Cyclin-dependent kinase 7 1
38648167 10.1021/acs.jmedchem.3c01696 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
38648167 10.1021/acs.jmedchem.3c01696 Microtubule-associated protein tau 1
38648167 10.1021/acs.jmedchem.3c01696 Mus musculus 1

Data from ChEMBL 36 via Core Engine