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Compound Detail

CHEMBL5440088

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Cc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440088
Phase Preclinical
Structure Type MOL
InChI Key OUWDZJIZWQEYKX-DORSKGMSSA-N
1
Targets
9
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
5.34
ALogP
4
HBA
2
HBD
68.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37F2N3O3
MW 513.63
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.43

Activity Summary

IC50 9 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.41 8.7767 0.4 9

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.28 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.39 nM 9.41 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 0.3981 nM 9.4 Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... 36727211
Estrogen receptor IC50 = 0.53 nM 9.28 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 1.995 nM 8.7 Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... 36727211
Estrogen receptor IC50 = 2.1 nM 8.68 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 2.1 nM 8.68 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 5.2 nM 8.28 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 5.2 nM 8.28 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 5.2 nM 8.28 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -

Literature References

PubMed DOI Target Context # Activities
36727211 10.1021/acs.jmedchem.2c01964 Estrogen receptor 5
36727211 10.1021/acs.jmedchem.2c01964 ADMET 3
36727211 10.1021/acs.jmedchem.2c01964 No relevant target 1
36727211 10.1021/acs.jmedchem.2c01964 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine