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Compound Detail

CHEMBL4742862

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COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742862
Phase Preclinical
Structure Type MOL
InChI Key YZMMWVWLDOCLCK-CLYVBNDRSA-N
4
Targets
11
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
4.87
ALogP
5
HBA
2
HBD
56.4
PSA (Ų)
0.44
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 C28H35F2N5O
MW 495.62
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.86

Activity Summary

IC50 11 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.5 8.0367 0.3 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.06 6.0467 8.8 3
Cytochrome P450 2D6
CHEMBL289
 IC50 5.92 5.92 1200.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 125.0 mL.min-1.kg-1 Rattus norvegicus
F 3.0 % Rattus norvegicus
Fu 0.22 - Canis lupus familiaris
Fu 0.39 - Mus musculus
Fu 0.51 - Rattus norvegicus
Fu 0.34 - Homo sapiens
T1/2 11.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 0.35 nM 9.46 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 7.943 nM 8.1 Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... 32910656
Estrogen receptor IC50 = 8.8 nM 8.06 ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added t... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8.8 nM 8.06 Binding Assay : hERG (human ether go go-related gene) potassium channels are ess... -
Estrogen receptor IC50 = 8.8 nM 8.06 Binding Assay: The assay was performed as follows with all reagent additions car... -
Cytochrome P450 2D6 IC50 = 1200.0 nM 5.92 Inhibition of CYP2D6 in human liver microsomes 32910656
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9100.0 nM 5.04 Inhibition of human ERG by plate-based planar patch clamp technique 32910656
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9100.0 nM 5.04 hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are... -
Estrogen receptor IC50 = 9100.0 nM 5.04 Binding Assay: ER: The ability of compounds to bind to isolated Estrogen Recepto... -
Cytochrome P450 3A4 IC50 = 11000.0 nM 4.96 Inhibition of CYP3A4 in human liver microsomes 32910656

Literature References

PubMed DOI Target Context # Activities
32910656 10.1021/acs.jmedchem.0c01163 ADMET 11
32910656 10.1021/acs.jmedchem.0c01163 Estrogen receptor 5
32910656 10.1021/acs.jmedchem.0c01163 Unchecked 2
32910656 10.1021/acs.jmedchem.0c01163 No relevant target 2
32910656 10.1021/acs.jmedchem.0c01163 Cytochrome P450 2C9 1
32910656 10.1021/acs.jmedchem.0c01163 Cytochrome P450 2C19 1
32910656 10.1021/acs.jmedchem.0c01163 Cytochrome P450 1A2 1
32910656 10.1021/acs.jmedchem.0c01163 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32910656 10.1021/acs.jmedchem.0c01163 Cytochrome P450 3A4 1
32910656 10.1021/acs.jmedchem.0c01163 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine