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Compound Detail

CHEMBL164555

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O=c1c(O)c(-c2ccc(C(c3ccccc3)c3ccccc3)cc2)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164555
Phase Preclinical
Structure Type MOL
InChI Key QREWDQNWHBKJOP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
5.76
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H20O5
MW 436.46
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness 0.83

Activity Summary

Kd 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL2573
 Kd 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 Kd = 2000.0 nM 5.7 Binding affinity to nucleotide-binding domain (NBD2) of P-Glycoprotein 11140738

Literature References

PubMed DOI Target Context # Activities
11140738 10.1016/s0960-894x(00)00595-3 ATP-dependent translocase ABCB1 2

Data from ChEMBL 36 via Core Engine