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Compound Detail

CHEMBL1651463

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COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@H](O)[C@@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651463
Phase Preclinical
Structure Type MOL
InChI Key ACIXIVSDWSWVDW-UGZNWAIPSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
4.49
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.57
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 C25H23BrO5
MW 483.36
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.46

Activity Summary

IC50 8 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.12 8.9033 0.8 3
KB
CHEMBL398
 IC50 8.82 8.82 1.5 1
SK-OV-3
CHEMBL614925
 IC50 8.74 8.74 1.8 1
PC-3
CHEMBL390
 IC50 8.72 8.72 1.9 1
HCT-116
CHEMBL394
 IC50 8.57 8.57 2.7 1
HL-60
CHEMBL383
 IC50 8.26 8.26 5.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.75 nM 9.12 Cytotoxicity against human MDA231 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 1.5 nM 8.82 Cytotoxicity against human HL60R cells after 72 hrs by MTS assay 21142180
KB IC50 = 1.5 nM 8.82 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 1.7 nM 8.77 Cytotoxicity against human MDA435 cells after 72 hrs by MTS assay 21142180
SK-OV-3 IC50 = 1.8 nM 8.74 Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay 21142180
PC-3 IC50 = 1.9 nM 8.72 Cytotoxicity against human PC3 cells after 72 hrs by MTS assay 21142180
HCT-116 IC50 = 2.7 nM 8.57 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 21142180
HL-60 IC50 = 5.5 nM 8.26 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180

Literature References

PubMed DOI Target Context # Activities
21142180 10.1021/jm101318b NON-PROTEIN TARGET 3
21142180 10.1021/jm101318b HL-60 1
21142180 10.1021/jm101318b KB 1
21142180 10.1021/jm101318b HCT-116 1
21142180 10.1021/jm101318b SK-OV-3 1
21142180 10.1021/jm101318b PC-3 1

Data from ChEMBL 36 via Core Engine