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Compound Detail

CHEMBL4754747

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

Basic Information

ChEMBL ID CHEMBL4754747
Phase Preclinical
Structure Type MOL
InChI Key LCCYGLSQPCXNFG-MYYSRTQBSA-N
2
Targets
10
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.01
ALogP
5
HBA
2
HBD
60.1
PSA (Ų)
0.53
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 C24H29F3N6
MW 458.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.29

Activity Summary

IC50 10 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.5 8.3263 0.3 8
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.39 6.47 4.1 2

Pharmacokinetic Data

Parameter Value Units Species
CL 28.0 mL.min-1.g-1 Homo sapiens
Fu 0.4 - Homo sapiens
Fu 0.4 - Homo sapiens

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 = 0.3162 nM 9.5 Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs ... 33335676
Estrogen receptor IC50 = 0.33 nM 9.48 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 3.981 nM 8.4 Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... 32910656
Estrogen receptor IC50 = 3.981 nM 8.4 Displacement of fluorescent labelled fluormone ES2 from human recombinant GST ta... 33335676
Estrogen receptor IC50 = 4.1 nM 8.39 ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added t... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4.1 nM 8.39 Binding Assay : hERG (human ether go go-related gene) potassium channels are ess... -
Estrogen receptor IC50 = 4.1 nM 8.39 Binding Assay: The assay was performed as follows with all reagent additions car... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 28000.0 nM 4.55 hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are... -
Estrogen receptor IC50 = 28000.0 nM 4.55 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
33335676 10.1021/acsmedchemlett.0c00505 Estrogen receptor 3
33335676 10.1021/acsmedchemlett.0c00505 ADMET 3
32910656 10.1021/acs.jmedchem.0c01163 No relevant target 1
33335676 10.1021/acsmedchemlett.0c00505 No relevant target 1

Data from ChEMBL 36 via Core Engine