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Compound Detail

CHEMBL2012471

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CCC1CCCCN1CC(=O)N1N=C(C)CC1c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012471
Phase Preclinical
Structure Type MOL
InChI Key BPCDFHZDDVMFIA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.31
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O2
MW 329.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.89

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcap37
CHEMBL613842
 IC50 4.97 4.97 10700.0 1
SGC-7901
CHEMBL614909
 IC50 4.89 4.89 12910.0 1
MGC-803
CHEMBL3706566
 IC50 4.8 4.8 15740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcap37 IC50 = 10700.0 nM 4.97 Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay 22405648
SGC-7901 IC50 = 12910.0 nM 4.89 Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay 22405648
MGC-803 IC50 = 15740.0 nM 4.8 Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay 22405648

Literature References

PubMed DOI Target Context # Activities
22405648 10.1016/j.ejmech.2012.02.040 SGC-7901 1
22405648 10.1016/j.ejmech.2012.02.040 MGC-803 1
22405648 10.1016/j.ejmech.2012.02.040 Bcap37 1

Data from ChEMBL 36 via Core Engine