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Compound Detail

CHEMBL371192

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CCC1=C(c2ccc(O)cc2)C(C(=O)Nc2ccc(OCCN(C)C)cc2)c2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371192
Phase Preclinical
Structure Type MOL
InChI Key IQOBSXIQYZEGIX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
5.09
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N2O4
MW 458.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.41

Activity Summary

EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 EC50 6.82 6.82 152.0 1
Estrogen receptor beta
CHEMBL242
 EC50 6.29 6.29 512.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 152.0 nM 6.82 Transcriptional activation of estrogen receptor alpha in U2OS cell using estroge... 16162002
Estrogen receptor beta EC50 = 512.0 nM 6.29 Transcriptional activation of estrogen receptor beta in U2OS cell using estrogen... 16162002

Literature References

PubMed DOI Target Context # Activities
16162002 10.1021/jm050226i Estrogen receptor 3
16162002 10.1021/jm050226i Estrogen receptor beta 3

Data from ChEMBL 36 via Core Engine