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Compound Detail

CHEMBL4751971

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COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751971
Phase Preclinical
Structure Type MOL
InChI Key LXPLSZAVQYCVGQ-CLYVBNDRSA-N
2
Targets
8
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
5.11
ALogP
5
HBA
2
HBD
56.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37F2N5O
MW 497.63
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.7 8.145 0.2 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.21 6.55 6.1 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.14 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.1995 nM 9.7 Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-... 32910656
Estrogen receptor IC50 = 0.22 nM 9.66 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 6.1 nM 8.21 ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added t... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6.1 nM 8.21 Binding Assay : hERG (human ether go go-related gene) potassium channels are ess... -
Estrogen receptor IC50 = 6.1 nM 8.21 Binding Assay: The assay was performed as follows with all reagent additions car... -
Estrogen receptor IC50 = 6.31 nM 8.2 Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... 32910656
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 13000.0 nM 4.89 hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are... -
Estrogen receptor IC50 = 13000.0 nM 4.89 Binding Assay: ER: The ability of compounds to bind to isolated Estrogen Recepto... -

Literature References

PubMed DOI Target Context # Activities
32910656 10.1021/acs.jmedchem.0c01163 Estrogen receptor 5
32910656 10.1021/acs.jmedchem.0c01163 ADMET 2
32910656 10.1021/acs.jmedchem.0c01163 No relevant target 1

Data from ChEMBL 36 via Core Engine