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Compound Detail

CHEMBL401798

ANONAINE
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c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401798
Name ANONAINE
Phase Preclinical
Structure Type MOL
InChI Key VZTUKBKUWSHDFM-CYBMUJFWSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
2.83
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO2
MW 265.31
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.73

Activity Summary

IC50 9 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.1 6.1 800.0 2
AGS
CHEMBL613860
 IC50 5.07 5.07 8600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.79 4.79 16400.0 1
Protein tyrosine phosphatase receptor type C-associated protein
CHEMBL4806
 IC50 4.77 4.77 17000.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 4.72 4.72 19000.0 1
HepG2
CHEMBL395
 IC50 4.68 4.68 20800.0 1
DLD-1
CHEMBL614285
 IC50 4.54 4.54 28900.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 800.0 nM 6.1 Displacement of [3H]DA from rat DAT 17228858
Sodium-dependent dopamine transporter IC50 = 800.0 nM 6.1 Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat st... 8676127
AGS IC50 = 8600.0 nM 5.07 Cytotoxicity against human AGS cells by MTS colorimetric assay 11087586
NON-PROTEIN TARGET IC50 = 16400.0 nM 4.79 Cytotoxicity against human HA59T cells by MTS colorimetric assay 11087586
Protein tyrosine phosphatase receptor type C-associated protein IC50 = 17000.0 nM 4.77 In vitro inhibitory activity against recombinant CD45 protein tyrosine phosphata... -
D(2) dopamine receptor IC50 = 19000.0 nM 4.72 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
HepG2 IC50 = 20800.0 nM 4.68 Cytotoxicity against human HepG2 cells by MTS colorimetric assay 11087586
DLD-1 IC50 = 28900.0 nM 4.54 Cytotoxicity against human DLD1 cells by MTS colorimetric assay 11087586
D(1A) dopamine receptor IC50 = 68000.0 nM 4.17 Displacement of [3H]SCH-23390 from rat dopamine D1 receptor 17228858

Literature References

PubMed DOI Target Context # Activities
8254346 10.1021/np50099a005 NON-PROTEIN TARGET 5
8254346 10.1021/np50099a005 Plasmodium falciparum 2
8254346 10.1021/np50099a005 Unchecked 2
8676127 10.1021/np50124a001 Unchecked 2
8699188 10.1021/np960223w Leishmania donovani 2
8699188 10.1021/np960223w Leishmania amazonensis 2
- 10.1016/0960-894X(95)00250-W Protein tyrosine phosphatase receptor type C-associated protein 2
18295494 10.1016/j.bmc.2008.02.015 HeLa 1
8254346 10.1021/np50099a005 KB 1
8254346 10.1021/np50099a005 SK-MEL-2 1
8699188 10.1021/np960223w Leishmania braziliensis 1
8699188 10.1021/np960223w Trypanosoma cruzi 1
18295494 10.1016/j.bmc.2008.02.015 HepG2 1
18295494 10.1016/j.bmc.2008.02.015 Hepatocyte 1
11087586 10.1021/np000176e HepG2 1
34812640 10.1021/acs.jnatprod.1c00896 Human immunodeficiency virus 1 1
11087586 10.1021/np000176e DLD-1 1
11087586 10.1021/np000176e AGS 1
17228858 10.1021/jm060959i Sodium-dependent dopamine transporter 1
17228858 10.1021/jm060959i D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine