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Compound Detail

CHEMBL1651466

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

Basic Information

ChEMBL ID CHEMBL1651466
Phase Preclinical
Structure Type MOL
InChI Key ADORYWVBMAFFJU-QYNQJEERSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

524.4
MW (Da)
4.63
ALogP
5
HBA
2
HBD
77.0
PSA (Ų)
0.51
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 C27H26BrNO5
MW 524.41
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.99

Activity Summary

IC50 8 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 9.12 9.12 0.8 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.89 8.6233 1.3 3
KB
CHEMBL398
 IC50 8.54 8.54 2.9 1
PC-3
CHEMBL390
 IC50 8.52 8.52 3.0 1
SK-OV-3
CHEMBL614925
 IC50 8.46 8.46 3.5 1
HCT-116
CHEMBL394
 IC50 8.37 8.37 4.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 0.75 nM 9.12 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 1.3 nM 8.89 Cytotoxicity against human MDA231 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 2.8 nM 8.55 Cytotoxicity against human MDA435 cells after 72 hrs by MTS assay 21142180
KB IC50 = 2.9 nM 8.54 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180
PC-3 IC50 = 3.0 nM 8.52 Cytotoxicity against human PC3 cells after 72 hrs by MTS assay 21142180
SK-OV-3 IC50 = 3.5 nM 8.46 Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 3.7 nM 8.43 Cytotoxicity against human HL60R cells after 72 hrs by MTS assay 21142180
HCT-116 IC50 = 4.3 nM 8.37 Cytotoxicity against human HCT116 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