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Compound Detail

CHEMBL4568316

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O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4568316
Phase Preclinical
Structure Type MOL
InChI Key ULZLBOZWNXBPRY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
1.46
ALogP
8
HBA
6
HBD
139.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O6
MW 386.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 11000.0 nM 4.96 Inhibition of recombinant human aromatase preincubated for 10 mins followed by s... 30822713

Literature References

PubMed DOI Target Context # Activities
30822713 10.1016/j.ejmech.2019.02.045 Aromatase 7
30822713 10.1016/j.ejmech.2019.02.045 MCF7 1
30822713 10.1016/j.ejmech.2019.02.045 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine