Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL105650

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)CCN1C(=O)c2cccc3cc4c(c(c23)C1=O)CCCC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105650
Phase Preclinical
Structure Type MOL
InChI Key RNWQHCBXIKLSBU-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
2.88
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O2
MW 322.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.56

Activity Summary

IC50 10 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.1 8.03 8.0 2
Unchecked
CHEMBL612545
 IC50 7.75 7.75 18.0 1
OVCAR-3
CHEMBL614213
 IC50 7.16 7.16 70.0 1
MCF7
CHEMBL387
 IC50 7.0 6.82 100.0 3
WiDr
CHEMBL614647
 IC50 6.89 6.775 130.0 2
UACC-375
CHEMBL614127
 IC50 6.65 6.65 223.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 8.0 nM 8.1 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
L1210 IC50 = 11.0 nM 7.96 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
Unchecked IC50 = 18.0 nM 7.75 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
OVCAR-3 IC50 = 70.0 nM 7.16 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
MCF7 IC50 = 100.0 nM 7.0 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
WiDr IC50 = 130.0 nM 6.89 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
MCF7 IC50 = 150.0 nM 6.82 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
WiDr IC50 = 220.0 nM 6.66 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
UACC-375 IC50 = 223.0 nM 6.65 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
MCF7 IC50 = 230.0 nM 6.64 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214

Literature References

PubMed DOI Target Context # Activities
10956214 10.1021/jm9905817 MCF7 3
10956214 10.1021/jm9905817 L1210 2
10956214 10.1021/jm9905817 WiDr 2
10956214 10.1021/jm9905817 UACC-375 1
10956214 10.1021/jm9905817 OVCAR-3 1
10956214 10.1021/jm9905817 Unchecked 1

Data from ChEMBL 36 via Core Engine