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Compound Detail

CHEMBL4528514

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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4528514
Phase Preclinical
Structure Type MOL
InChI Key YENNSFZGAPUOQB-XGCWNURASA-N
3
Targets
9
Activities
2
Assay Types
8
PK Parameters
14
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
5.81
ALogP
3
HBA
1
HBD
31.5
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33F4N3O
MW 503.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.49

Activity Summary

IC50 8 meas. best 10.1
EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 10.1 9.5333 0.1 6
MCF7
CHEMBL387
 EC50 9.0 9.0 1.0 1
MCF7
CHEMBL387
 IC50 8.8 8.8 1.6 1
Unchecked
CHEMBL612545
 IC50 8.79 8.79 1.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.0 mL.min-1.kg-1 Homo sapiens
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
CL 34.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Homo sapiens
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
F 31.0 % Rattus norvegicus
Fu 0.0023 - Homo sapiens
Fu 0.0023 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.07943 nM 10.1 Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... 31620239
Estrogen receptor IC50 = 0.07943 nM 10.1 Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... 36727211
Estrogen receptor IC50 = 0.19 nM 9.72 Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst... 32551022
Estrogen receptor IC50 = 0.53 nM 9.28 Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hr... 34251202
MCF7 EC50 = 1.0 nM 9.0 Antiproliferative activity against human MCF-7 cells incubated for 72 hrs by Cel... 34251202
Estrogen receptor IC50 = 1.0 nM 9.0 Displacement of fluorescent labelled fluormone ES2 from human recombinant GST ta... 31620239
Estrogen receptor IC50 = 1.0 nM 9.0 Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... 36727211
MCF7 IC50 = 1.6 nM 8.8 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 32551022
Unchecked IC50 = 1.62 nM 8.79 LanthaScreen Competitive Binding Assay: Compounds were screened for their abilit... -

Literature References

PubMed DOI Target Context # Activities
34251202 10.1021/acs.jmedchem.1c00847 ADMET 6
31620239 10.1021/acsmedchemlett.9b00370 ADMET 3
31620239 10.1021/acsmedchemlett.9b00370 Estrogen receptor 3
34251202 10.1021/acs.jmedchem.1c00847 Estrogen receptor 3
36727211 10.1021/acs.jmedchem.2c01964 Estrogen receptor 3
31620239 10.1021/acsmedchemlett.9b00370 No relevant target 2
32551022 10.1021/acsmedchemlett.0c00224 Estrogen receptor 2
34425201 10.1016/j.bmcl.2021.128335 Estrogen receptor 2
34425201 10.1016/j.bmcl.2021.128335 No relevant target 2
34251202 10.1021/acs.jmedchem.1c00847 No relevant target 2
36727211 10.1021/acs.jmedchem.2c01964 No relevant target 2
36727211 10.1021/acs.jmedchem.2c01964 ADMET 2
32551022 10.1021/acsmedchemlett.0c00224 MCF7 1
34251202 10.1021/acs.jmedchem.1c00847 MCF7 1

Data from ChEMBL 36 via Core Engine