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Compound Detail

CHEMBL3973526

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Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3973526
Phase Preclinical
Structure Type MOL
InChI Key SYXAXPLLPJWTGK-LXCLTORNSA-N
Parent Compound CHEMBL3990473
Active Moiety CHEMBL3990473
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
5.67
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34ClNO2
MW 452.04
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.34

Activity Summary

IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 6.57 6.37 270.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 270.0 nM 6.57 Inhibition of fluorescien-conjugated coactivator PGC1a binding to GST-tagged hum... 27236015
Estrogen-related receptor gamma IC50 = 669.0 nM 6.17 Inverse agonist activity at ERRgamma (unknown origin) expressed in human AD293 c... 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 4
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
27236015 10.1016/j.ejmech.2016.04.076 Molecular identity unknown 1
27236015 10.1016/j.ejmech.2016.04.076 Mitogen-activated protein kinase 3 1
27236015 10.1016/j.ejmech.2016.04.076 Mitogen-activated protein kinase 1 1

Data from ChEMBL 36 via Core Engine