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Compound Detail

CHEMBL3897416

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CN(C)CCCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3897416
Phase Preclinical
Structure Type MOL
InChI Key KHWRCGMWGDVSMK-LXCLTORNSA-N
Parent Compound CHEMBL3990273
Active Moiety CHEMBL3990273
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
5.45
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34ClNO3
MW 468.04
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.06

Activity Summary

IC50 3 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 7.24 7.145 58.0 2
Estrogen receptor
CHEMBL206
 IC50 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 58.0 nM 7.24 Inverse agonist activity at ERRgamma (unknown origin) expressed in human AD293 c... 27236015
Estrogen-related receptor gamma IC50 = 90.0 nM 7.05 Inhibition of fluorescien-conjugated coactivator PGC1a binding to GST-tagged hum... 27236015
Estrogen receptor IC50 = 990.0 nM 6.0 Inhibition of fluorescien-conjugated coactivator PGC1a binding to ERalpha (unkno... 27236015

Literature References

PubMed DOI Target Context # Activities
27236015 10.1016/j.ejmech.2016.04.076 ADMET 5
27236015 10.1016/j.ejmech.2016.04.076 Estrogen-related receptor gamma 3
27236015 10.1016/j.ejmech.2016.04.076 Steroid hormone receptor ERR1 1
27236015 10.1016/j.ejmech.2016.04.076 Steroid hormone receptor ERR2 1
27236015 10.1016/j.ejmech.2016.04.076 Estrogen receptor 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 1A2 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 2C9 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 2C19 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 2D6 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine