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Compound Detail

CHEMBL1651425

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

Basic Information

ChEMBL ID CHEMBL1651425
Phase Preclinical
Structure Type MOL
InChI Key HIWLQKUNNVTYLQ-HCBGRYSISA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

511.4
MW (Da)
4.67
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23BrO6
MW 511.37
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.49

Activity Summary

IC50 8 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.54 8.3267 2.9 3
HCT-116
CHEMBL394
 IC50 8.17 8.17 6.8 1
KB
CHEMBL398
 IC50 8.16 8.16 6.9 1
HL-60
CHEMBL383
 IC50 8.15 8.15 7.0 1
PC-3
CHEMBL390
 IC50 8.09 8.09 8.2 1
SK-OV-3
CHEMBL614925
 IC50 8.09 8.09 8.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2.9 nM 8.54 Cytotoxicity against human MDA231 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 5.1 nM 8.29 Cytotoxicity against human HL60R cells after 72 hrs by MTS assay 21142180
HCT-116 IC50 = 6.8 nM 8.17 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 21142180
KB IC50 = 6.9 nM 8.16 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180
HL-60 IC50 = 7.0 nM 8.15 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Cytotoxicity against human MDA435 cells after 72 hrs by MTS assay 21142180
SK-OV-3 IC50 = 8.1 nM 8.09 Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay 21142180
PC-3 IC50 = 8.2 nM 8.09 Cytotoxicity against human PC3 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