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Compound Detail

CHEMBL3623801

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COc1cc2c3c(c4ccc(NC(C)=O)cc4c2cc1OC)CN1CCCCC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623801
Phase Preclinical
Structure Type MOL
InChI Key MHAXCWVRRQLMRH-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.88
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.63
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 C25H28N2O3
MW 404.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.05

Activity Summary

IC50 7 meas. best 8.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.79 8.485 1.6 2
CAKI-1
CHEMBL614067
 IC50 8.66 8.66 2.2 1
MDA-MB-231
CHEMBL400
 IC50 8.5 8.5 3.1 1
HCT-116
CHEMBL394
 IC50 8.48 8.48 3.3 1
A549
CHEMBL392
 IC50 8.34 8.34 4.6 1
PC-3
CHEMBL390
 IC50 8.19 8.19 6.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.64 nM 8.79 Cytotoxicity against human SKHEP1 cells assessed as growth inhibition after 72 h... 26393416
CAKI-1 IC50 = 2.19 nM 8.66 Cytotoxicity against human Caki1 cells assessed as growth inhibition after 72 hr... 26393416
MDA-MB-231 IC50 = 3.15 nM 8.5 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 26393416
HCT-116 IC50 = 3.28 nM 8.48 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 26393416
A549 IC50 = 4.6 nM 8.34 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 26393416
PC-3 IC50 = 6.39 nM 8.19 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 26393416
NON-PROTEIN TARGET IC50 = 6.59 nM 8.18 Cytotoxicity against human SNU638 cells assessed as growth inhibition after 72 h... 26393416

Literature References

PubMed DOI Target Context # Activities
26393416 10.1021/acs.jmedchem.5b00764 NON-PROTEIN TARGET 2
26393416 10.1021/acs.jmedchem.5b00764 MDA-MB-231 1
26393416 10.1021/acs.jmedchem.5b00764 PC-3 1
26393416 10.1021/acs.jmedchem.5b00764 CAKI-1 1
26393416 10.1021/acs.jmedchem.5b00764 HCT-116 1
26393416 10.1021/acs.jmedchem.5b00764 A549 1

Data from ChEMBL 36 via Core Engine