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Compound Detail

CHEMBL1651465

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

Basic Information

ChEMBL ID CHEMBL1651465
Phase Preclinical
Structure Type MOL
InChI Key ACQKJOLZXIPBJP-JWWGNVLFSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

510.4
MW (Da)
4.24
ALogP
5
HBA
2
HBD
77.0
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 C26H24BrNO5
MW 510.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.15

Activity Summary

IC50 12 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.3 8.885 0.5 4
PC-3
CHEMBL390
 IC50 8.82 8.82 1.5 1
HCT-116
CHEMBL394
 IC50 8.74 8.74 1.8 2
KB
CHEMBL398
 IC50 8.72 8.72 1.9 2
SK-OV-3
CHEMBL614925
 IC50 8.7 8.7 2.0 1
HL-60
CHEMBL383
 IC50 8.64 8.64 2.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.5 nM 9.3 Cytotoxicity against human MDA231 cells after 72 hrs by MTS assay 21142180
PC-3 IC50 = 1.5 nM 8.82 Cytotoxicity against human PC3 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 1.7 nM 8.77 Cytotoxicity against human HL60R cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 1.7 nM 8.77 Cytotoxicity against human HL60R cells overexpressing Pgp incubated for 72 hrs b... 23072299
HCT-116 IC50 = 1.8 nM 8.74 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 21142180
HCT-116 IC50 = 1.8 nM 8.74 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 23072299
KB IC50 = 1.9 nM 8.72 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180
KB IC50 = 1.9 nM 8.72 Cytotoxicity against human KB cells incubated for 72 hrs by MTS assay 23072299
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human MDA435 cells after 72 hrs by MTS assay 21142180
SK-OV-3 IC50 = 2.0 nM 8.7 Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay 21142180
HL-60 IC50 = 2.3 nM 8.64 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180
HL-60 IC50 = 2.3 nM 8.64 Cytotoxicity against human HL60 cells incubated for 72 hrs by MTS assay 23072299

Literature References

PubMed DOI Target Context # Activities
21142180 10.1021/jm101318b NON-PROTEIN TARGET 6
23072299 10.1021/jm301201z NON-PROTEIN TARGET 5
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
21142180 10.1021/jm101318b ADMET 1
21142180 10.1021/jm101318b Mus musculus 1
23072299 10.1021/jm301201z ADMET 1
23072299 10.1021/jm301201z HCT-116 1
23072299 10.1021/jm301201z KB 1
23072299 10.1021/jm301201z HL-60 1
23072299 10.1021/jm301201z H9c2 1

Data from ChEMBL 36 via Core Engine