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Compound Detail

CHEMBL4441662

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O=C(c1cccc(F)c1)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441662
Phase Preclinical
Structure Type MOL
InChI Key ALJZFMYLXUTIHX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
6.05
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23F2NO4S
MW 495.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.64 9.585 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.2291 nM 9.64 Antiproliferative activity against human MCF7:WS8 cells assessed as reduction in... 31746603
Unchecked IC50 = 0.2951 nM 9.53 Antiproliferative activity against human MCF7:5C cells assessed as reduction in ... 31746603

Literature References

PubMed DOI Target Context # Activities
31746603 10.1021/acs.jmedchem.9b01580 Unchecked 5

Data from ChEMBL 36 via Core Engine