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Compound Detail

CHEMBL1651417

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CNC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651417
Phase Preclinical
Structure Type MOL
InChI Key AMMOFSKKTLXRAP-PXIJUOARSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

540.4
MW (Da)
3.46
ALogP
6
HBA
3
HBD
97.2
PSA (Ų)
0.46
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 C27H26BrNO6
MW 540.41
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.26

Activity Summary

IC50 8 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.72 8.37 1.9 3
HL-60
CHEMBL383
 IC50 8.6 8.6 2.5 1
PC-3
CHEMBL390
 IC50 8.48 8.48 3.3 1
HCT-116
CHEMBL394
 IC50 8.42 8.42 3.8 1
SK-OV-3
CHEMBL614925
 IC50 8.42 8.42 3.8 1
KB
CHEMBL398
 IC50 8.35 8.35 4.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.9 nM 8.72 Cytotoxicity against human MDA231 cells after 72 hrs by MTS assay 21142180
HL-60 IC50 = 2.5 nM 8.6 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 2.6 nM 8.59 Cytotoxicity against human MDA435 cells after 72 hrs by MTS assay 21142180
PC-3 IC50 = 3.3 nM 8.48 Cytotoxicity against human PC3 cells after 72 hrs by MTS assay 21142180
HCT-116 IC50 = 3.8 nM 8.42 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 21142180
SK-OV-3 IC50 = 3.8 nM 8.42 Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay 21142180
KB IC50 = 4.5 nM 8.35 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 16.0 nM 7.8 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