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Compound Detail

CHEMBL1651427

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CCC(=O)O[C@@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cc(OC)c3[C@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651427
Phase Preclinical
Structure Type MOL
InChI Key PRBOHUJZUWVYSG-JFECRIIYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

539.4
MW (Da)
5.45
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27BrO6
MW 539.42
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.40

Activity Summary

IC50 2 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.29 7.29 51.0 1
KB
CHEMBL398
 IC50 6.38 6.38 415.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 51.0 nM 7.29 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180
KB IC50 = 415.0 nM 6.38 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