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Compound Detail

CHEMBL5432944

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COc1cc(-c2nn(C(=O)OC(C)(C)C)c3ccc(-c4cccc5c4ccn5C)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432944
Phase Preclinical
Structure Type MOL
InChI Key IUMBPATWBHBPGL-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
6.67
ALogP
8
HBA
0
HBD
76.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N3O5
MW 513.59
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.50

Activity Summary

IC50 4 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.46 6.46 350.0 1
HepG2
CHEMBL395
 IC50 6.45 6.45 356.0 1
B16-F10
CHEMBL612656
 IC50 6.31 6.31 492.0 1
HeLa
CHEMBL399
 IC50 6.17 6.17 677.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 350.0 nM 6.46 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37145846
HepG2 IC50 = 356.0 nM 6.45 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 37145846
B16-F10 IC50 = 492.0 nM 6.31 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 37145846
HeLa IC50 = 677.0 nM 6.17 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37145846

Literature References

PubMed DOI Target Context # Activities
37145846 10.1021/acs.jmedchem.3c00011 MCF7 1
37145846 10.1021/acs.jmedchem.3c00011 B16-F10 1
37145846 10.1021/acs.jmedchem.3c00011 HeLa 1
37145846 10.1021/acs.jmedchem.3c00011 HepG2 1

Data from ChEMBL 36 via Core Engine