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Compound Detail

CHEMBL4543096

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Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4543096
Phase Preclinical
Structure Type MOL
InChI Key XOIXKPAMOCOEMO-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
6.67
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27F2NO4S
MW 523.60
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.71

Activity Summary

IC50 6 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.33 9.0 0.5 2
Estrogen receptor
CHEMBL206
 IC50 8.85 8.655 1.4 2
Zaire ebolavirus
CHEMBL4513181
 IC50 5.88 5.88 1320.0 1
Marburgvirus
CHEMBL4296577
 IC50 5.73 5.73 1870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.4677 nM 9.33 Antiproliferative activity against human MCF7:WS8 cells assessed as reduction in... 31746603
Estrogen receptor IC50 = 1.413 nM 8.85 Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradatio... 31746603
Unchecked IC50 = 2.138 nM 8.67 Antiproliferative activity against human MCF7:5C cells assessed as reduction in ... 31746603
Estrogen receptor IC50 = 3.5 nM 8.46 Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by d... 31746603
Zaire ebolavirus IC50 = 1320.0 nM 5.88 Antiviral activity against pseudotyped Ebola virus - Mayinga, Zaire infected in ... 32886512
Marburgvirus IC50 = 1870.0 nM 5.73 Antiviral activity against pseudotyped Marburgvirus-Musoke infected in human A54... 32886512

Literature References

PubMed DOI Target Context # Activities
31746603 10.1021/acs.jmedchem.9b01580 Unchecked 7
31746603 10.1021/acs.jmedchem.9b01580 Estrogen receptor 4
31746603 10.1021/acs.jmedchem.9b01580 ADMET 4
32886512 10.1021/acs.jmedchem.0c01001 Unchecked 2
31746603 10.1021/acs.jmedchem.9b01580 MCF7:TAM1 1
32886512 10.1021/acs.jmedchem.0c01001 Zaire ebolavirus 1
32886512 10.1021/acs.jmedchem.0c01001 Marburgvirus 1

Data from ChEMBL 36 via Core Engine