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Compound Detail

CHEMBL1651415

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COC(=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 CHEMBL1651415
Phase Preclinical
Structure Type MOL
InChI Key KVSUQUWGPPVBJE-PXIJUOARSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

541.4
MW (Da)
3.89
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.47
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 C27H25BrO7
MW 541.39
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.40

Activity Summary

IC50 8 meas. best 8.06
EC50 2 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis E virus
CHEMBL5465478
 EC50 8.14 8.085 7.3 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.06 7.91 8.7 3
HL-60
CHEMBL383
 IC50 7.85 7.85 14.0 1
HCT-116
CHEMBL394
 IC50 7.75 7.75 18.0 1
SK-OV-3
CHEMBL614925
 IC50 7.68 7.68 21.0 1
KB
CHEMBL398
 IC50 7.62 7.62 24.0 1
PC-3
CHEMBL390
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis E virus EC50 = 7.3 nM 8.14 Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... 38127656
NON-PROTEIN TARGET IC50 = 8.7 nM 8.06 Cytotoxicity against human MDA231 cells after 72 hrs by MTS assay 21142180
Hepatitis E virus EC50 = 9.4 nM 8.03 Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... 38127656
HL-60 IC50 = 14.0 nM 7.85 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Cytotoxicity against human HL60R cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 15.0 nM 7.82 Cytotoxicity against human MDA435 cells after 72 hrs by MTS assay 21142180
HCT-116 IC50 = 18.0 nM 7.75 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 21142180
SK-OV-3 IC50 = 21.0 nM 7.68 Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay 21142180
KB IC50 = 24.0 nM 7.62 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180
PC-3 IC50 = 29.0 nM 7.54 Cytotoxicity against human PC3 cells after 72 hrs by MTS assay 21142180

Literature References

PubMed DOI Target Context # Activities
38127656 10.1021/acs.jmedchem.3c01357 Hepatitis E virus 4
21142180 10.1021/jm101318b NON-PROTEIN TARGET 3
38127656 10.1021/acs.jmedchem.3c01357 HepG2 2
38127656 10.1021/acs.jmedchem.3c01357 ADMET 2
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