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Compound Detail

CHEMBL4873494

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COc1cc(-c2ccc3[nH]nc(-c4ccc5c(ccn5C)c4)c3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4873494
Phase Preclinical
Structure Type MOL
InChI Key WVFLTLGTNSENBP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
5.41
ALogP
5
HBA
1
HBD
61.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O3
MW 413.48
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.09 5.09 8030.0 1
B16-F10
CHEMBL612656
 IC50 5.03 5.03 9256.0 1
MCF7
CHEMBL387
 IC50 5.0 5.0 9979.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 8030.0 nM 5.09 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33788562
B16-F10 IC50 = 9256.0 nM 5.03 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 33788562
MCF7 IC50 = 9979.0 nM 5.0 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33788562

Literature References

PubMed DOI Target Context # Activities
33788562 10.1021/acs.jmedchem.0c01837 MCF7 1
33788562 10.1021/acs.jmedchem.0c01837 A549 1
33788562 10.1021/acs.jmedchem.0c01837 HeLa 1
33788562 10.1021/acs.jmedchem.0c01837 B16-F10 1

Data from ChEMBL 36 via Core Engine