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Compound Detail

CHEMBL1651428

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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 CHEMBL1651428
Phase Preclinical
Structure Type MOL
InChI Key ACQKJOLZXIPBJP-HCBGRYSISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
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 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.54 7.54 29.0 1
HL-60
CHEMBL383
 IC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 29.0 nM 7.54 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180
HL-60 IC50 = 44.0 nM 7.36 Cytotoxicity against human HL60 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