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Quick search ChEMBL 36
Compound Detail

CHEMBL469423

(-)-ASIMILOBINE
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COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469423
Name (-)-ASIMILOBINE
Phase Preclinical
Structure Type MOL
InChI Key NBDNEUOVIJYCGZ-CYBMUJFWSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
2.81
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO2
MW 267.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.91

Activity Summary

IC50 6 meas. best 5.24
EC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 6.51 6.345 308.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 5.24 5.24 5730.0 2
D(1A) dopamine receptor
CHEMBL2056
 IC50 5.14 5.14 7200.0 2
Cholinesterase
CHEMBL5763
 IC50 5.0 5.0 10080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 308.0 nM 6.51 Partial agonist activity at 5-HT2CR (unknown origin) expressed in HEK293T cells ... 38229745
5-hydroxytryptamine receptor 2C EC50 = 653.0 nM 6.18 Partial agonist activity at human 5-HT2C stably transfected in HEK293T cells mea... 37172474
D(2) dopamine receptor IC50 = 5730.0 nM 5.24 Antagonist activity at D2R (unknown origin) transfected in HEK293 cells by FLIPR... 37172474
D(2) dopamine receptor IC50 = 5730.0 nM 5.24 Agonist activity at D2 receptor (unknown origin) transfected in HEK293 cells by ... 39038276
D(1A) dopamine receptor IC50 = 7200.0 nM 5.14 Antagonist activity at D1R (unknown origin) transfected in HEK293 cells by FLIPR... 37172474
D(1A) dopamine receptor IC50 = 7200.0 nM 5.14 Agonist activity at D1 receptor (unknown origin) transfected in HEK293 cells by ... 39038276
Cholinesterase IC50 = 10080.0 nM 5.0 Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mi... 37172474

Literature References

PubMed DOI Target Context # Activities
8254346 10.1021/np50099a005 NON-PROTEIN TARGET 5
37172474 10.1016/j.ejmech.2023.115414 5-hydroxytryptamine receptor 2C 2
8254346 10.1021/np50099a005 Plasmodium falciparum 2
8254346 10.1021/np50099a005 Unchecked 2
16989531 10.1021/np060268p Acetylcholinesterase 2
38229745 10.1021/acsmedchemlett.3c00454 5-hydroxytryptamine receptor 2C 2
39038276 10.1021/acs.jmedchem.4c00537 D(2) dopamine receptor 1
39038276 10.1021/acs.jmedchem.4c00537 D(1A) dopamine receptor 1
37172474 10.1016/j.ejmech.2023.115414 Cholinesterase 1
37172474 10.1016/j.ejmech.2023.115414 Acetylcholinesterase 1
37172474 10.1016/j.ejmech.2023.115414 D(2) dopamine receptor 1
37172474 10.1016/j.ejmech.2023.115414 D(1A) dopamine receptor 1
16989531 10.1021/np060268p Cholinesterase 1
8254346 10.1021/np50099a005 ZR-75-1 1
8254346 10.1021/np50099a005 LNCaP 1
8254346 10.1021/np50099a005 A-431 1
8254346 10.1021/np50099a005 P388 1
8254346 10.1021/np50099a005 KB 1
8254346 10.1021/np50099a005 SK-MEL-2 1
8254346 10.1021/np50099a005 HT-1080 1

Data from ChEMBL 36 via Core Engine