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

CHEMBL3120229

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
Oc1ccc2oc(Cc3ccccc3)cc2c1CN1CCC(N2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3120229
Phase Preclinical
Structure Type MOL
InChI Key JVXHYYJXPFWQII-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
5.18
ALogP
4
HBA
1
HBD
39.9
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O2
MW 404.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.31

Activity Summary

IC50 10 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SQ20B
CHEMBL614939
 IC50 5.52 5.52 3000.0 1
COLO 205
CHEMBL614561
 IC50 5.51 5.51 3100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.43 5.195 3700.0 2
HT-29
CHEMBL384
 IC50 5.29 5.29 5100.0 1
CAKI-1
CHEMBL614067
 IC50 5.16 5.16 6900.0 1
HOP-62
CHEMBL614643
 IC50 4.96 4.96 11000.0 1
HCT-116
CHEMBL394
 IC50 4.92 4.92 12000.0 1
OVCAR-3
CHEMBL614213
 IC50 4.72 4.72 19000.0 1
DU-145
CHEMBL613508
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SQ20B IC50 = 3000.0 nM 5.52 Cytotoxicity against human SQ20B cells after 72 hrs by MTT assay 24445311
COLO 205 IC50 = 3100.0 nM 5.51 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 24445311
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 Cytotoxicity against human ColoR cells after 72 hrs by MTT assay 24445311
HT-29 IC50 = 5100.0 nM 5.29 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 24445311
CAKI-1 IC50 = 6900.0 nM 5.16 Cytotoxicity against human Caki1 cells after 72 hrs by MTT assay 24445311
HOP-62 IC50 = 11000.0 nM 4.96 Cytotoxicity against human HOP62 cells after 72 hrs by MTT assay 24445311
NON-PROTEIN TARGET IC50 = 11000.0 nM 4.96 Cytotoxicity against human SKHEP1 cells after 72 hrs by MTT assay 24445311
HCT-116 IC50 = 12000.0 nM 4.92 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 24445311
OVCAR-3 IC50 = 19000.0 nM 4.72 Cytotoxicity against human OVCAR3 cells after 72 hrs by MTT assay 24445311
DU-145 IC50 = 20000.0 nM 4.7 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 24445311

Literature References

PubMed DOI Target Context # Activities
24445311 10.1016/j.ejmech.2013.12.020 NON-PROTEIN TARGET 2
24445311 10.1016/j.ejmech.2013.12.020 HOP-62 1
24445311 10.1016/j.ejmech.2013.12.020 OVCAR-3 1
24445311 10.1016/j.ejmech.2013.12.020 DU-145 1
24445311 10.1016/j.ejmech.2013.12.020 CAKI-1 1
24445311 10.1016/j.ejmech.2013.12.020 HT-29 1
24445311 10.1016/j.ejmech.2013.12.020 HCT-116 1
24445311 10.1016/j.ejmech.2013.12.020 COLO 205 1
24445311 10.1016/j.ejmech.2013.12.020 SQ20B 1

Data from ChEMBL 36 via Core Engine