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Compound Detail

CHEMBL4758424

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

Basic Information

ChEMBL ID CHEMBL4758424
Phase Preclinical
Structure Type MOL
InChI Key IVBCTFVBWGUGKC-DXPJPUQTSA-N
2
Targets
8
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.63
ALogP
5
HBA
2
HBD
56.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32F3N5O
MW 487.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.15

Activity Summary

IC50 8 meas. best 10.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 10.01 8.5583 0.1 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.68 6.98 2.1 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.12 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.098 nM 10.01 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 0.1 nM 10.0 Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-... 32910656
Estrogen receptor IC50 = 1.995 nM 8.7 Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... 32910656
Estrogen receptor IC50 = 2.1 nM 8.68 ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added t... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2.1 nM 8.68 Binding Assay : hERG (human ether go go-related gene) potassium channels are ess... -
Estrogen receptor IC50 = 2.1 nM 8.68 Binding Assay: The assay was performed as follows with all reagent additions car... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5300.0 nM 5.28 hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are... -
Estrogen receptor IC50 = 5300.0 nM 5.28 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 3
32910656 10.1021/acs.jmedchem.0c01163 No relevant target 1

Data from ChEMBL 36 via Core Engine