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Compound Detail

CHEMBL1651426

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

Basic Information

ChEMBL ID CHEMBL1651426
Phase Preclinical
Structure Type MOL
InChI Key YQERSSSARDFXSG-MPYVGDORSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

525.4
MW (Da)
5.06
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.47
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25BrO6
MW 525.40
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.53

Activity Summary

IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.4 7.4 40.0 1
KB
CHEMBL398
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 40.0 nM 7.4 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180
KB IC50 = 71.0 nM 7.15 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180

Literature References

PubMed DOI Target Context # Activities
21142180 10.1021/jm101318b HL-60 1
21142180 10.1021/jm101318b KB 1

Data from ChEMBL 36 via Core Engine