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Compound Detail

CHEMBL3120214

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Oc1ccc2oc(-c3ccccc3)cc2c1CN1CCC(N2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3120214
Phase Preclinical
Structure Type MOL
InChI Key YLBNSRZTXHNVGW-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
5.26
ALogP
4
HBA
1
HBD
39.9
PSA (Ų)
0.66
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N2O2
MW 390.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.32

Activity Summary

IC50 11 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SQ20B
CHEMBL614939
 IC50 5.85 5.7 1400.0 2
COLO 205
CHEMBL614561
 IC50 5.2 5.2 6300.0 1
DU-145
CHEMBL613508
 IC50 4.89 4.89 13000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.565 18000.0 2
OVCAR-3
CHEMBL614213
 IC50 4.66 4.66 22000.0 1
CAKI-1
CHEMBL614067
 IC50 4.58 4.58 26000.0 1
HT-29
CHEMBL384
 IC50 4.35 4.35 45000.0 1
HOP-62
CHEMBL614643
 IC50 4.27 4.27 54000.0 1
HCT-116
CHEMBL394
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SQ20B IC50 = 1400.0 nM 5.85 Cytotoxicity against human SQ20B cells after 72 hrs by MTT assay 24836070
SQ20B IC50 = 2800.0 nM 5.55 Cytotoxicity against human SQ20B cells after 72 hrs by MTT assay 24445311
COLO 205 IC50 = 6300.0 nM 5.2 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 24445311
DU-145 IC50 = 13000.0 nM 4.89 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 24445311
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Cytotoxicity against human ColoR cells after 72 hrs by MTT assay 24445311
OVCAR-3 IC50 = 22000.0 nM 4.66 Cytotoxicity against human OVCAR3 cells after 72 hrs by MTT assay 24445311
CAKI-1 IC50 = 26000.0 nM 4.58 Cytotoxicity against human Caki1 cells after 72 hrs by MTT assay 24445311
NON-PROTEIN TARGET IC50 = 42000.0 nM 4.38 Cytotoxicity against human SKHEP1 cells after 72 hrs by MTT assay 24445311
HT-29 IC50 = 45000.0 nM 4.35 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 24445311
HOP-62 IC50 = 54000.0 nM 4.27 Cytotoxicity against human HOP62 cells after 72 hrs by MTT assay 24445311
HCT-116 IC50 = 57000.0 nM 4.24 Cytotoxicity against human HCT116 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
24836070 10.1016/j.ejmech.2014.05.014 SQ20B 1
24836070 10.1016/j.ejmech.2014.05.014 HOP-62 1
24836070 10.1016/j.ejmech.2014.05.014 COLO 205 1

Data from ChEMBL 36 via Core Engine