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Compound Detail

CHEMBL1651416

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

Basic Information

ChEMBL ID CHEMBL1651416
Phase Preclinical
Structure Type MOL
InChI Key FJEAXHKGIMSRCN-GWNOIRNCSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

554.4
MW (Da)
3.80
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.50
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 C28H28BrNO6
MW 554.44
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 1.20

Activity Summary

IC50 8 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.57 8.3267 2.7 3
HL-60
CHEMBL383
 IC50 8.35 8.35 4.5 1
HCT-116
CHEMBL394
 IC50 8.23 8.23 5.9 1
SK-OV-3
CHEMBL614925
 IC50 8.17 8.17 6.7 1
PC-3
CHEMBL390
 IC50 8.14 8.14 7.2 1
KB
CHEMBL398
 IC50 8.12 8.12 7.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2.7 nM 8.57 Cytotoxicity against human MDA231 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 3.2 nM 8.49 Cytotoxicity against human MDA435 cells after 72 hrs by MTS assay 21142180
HL-60 IC50 = 4.5 nM 8.35 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180
HCT-116 IC50 = 5.9 nM 8.23 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 21142180
SK-OV-3 IC50 = 6.7 nM 8.17 Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay 21142180
PC-3 IC50 = 7.2 nM 8.14 Cytotoxicity against human PC3 cells after 72 hrs by MTS assay 21142180
KB IC50 = 7.5 nM 8.12 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Cytotoxicity against human HL60R 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