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Compound Detail

CHEMBL4753585

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C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(C)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753585
Phase Preclinical
Structure Type MOL
InChI Key RMHSPVDIAHEXNT-NSYGIPOTSA-N
2
Targets
10
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
4.50
ALogP
5
HBA
2
HBD
60.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34F2N6
MW 468.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

IC50 10 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.51 7.3286 0.3 7
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.37 6.8 4.3 3

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.1 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.31 nM 9.51 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 0.3162 nM 9.5 Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-... 32910656
Estrogen receptor IC50 = 3.162 nM 8.5 Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... 32910656
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4.3 nM 8.37 Binding Assay : hERG (human ether go go-related gene) potassium channels are ess... -
Estrogen receptor IC50 = 73.0 nM 7.14 ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added t... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 73.0 nM 7.14 Binding Assay : hERG (human ether go go-related gene) potassium channels are ess... -
Estrogen receptor IC50 = 73.0 nM 7.14 Binding Assay: The assay was performed as follows with all reagent additions car... -
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... -
Estrogen receptor IC50 = 24000.0 nM 4.62 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 3
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