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Quick search ChEMBL 36
Compound Detail

CHEMBL389271

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

Basic Information

ChEMBL ID CHEMBL389271
Name ASIMILOBINE
Phase Preclinical
Structure Type MOL
InChI Key NBDNEUOVIJYCGZ-ZDUSSCGKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
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 2 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 4.35 4.35 44800.0 1
B-cell
CHEMBL614701
 IC50 4.1 4.1 79600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 44800.0 nM 4.35 Inhibition of ConA-induced BALB/c mouse T cell proliferation 17081761
B-cell IC50 = 79600.0 nM 4.1 Inhibition of LPS-induced BALB/c mouse B cell proliferation 17081761

Literature References

PubMed DOI Target Context # Activities
23270663 10.1016/j.bmc.2012.11.038 Unchecked 6
17081761 10.1016/j.bmc.2006.10.034 T-cell 2
23270663 10.1016/j.bmc.2012.11.038 ADMET 2
17081761 10.1016/j.bmc.2006.10.034 ADMET 1
17081761 10.1016/j.bmc.2006.10.034 B-cell 1
17081761 10.1016/j.bmc.2006.10.034 Unchecked 1

Data from ChEMBL 36 via Core Engine