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Compound Detail

CHEMBL4862445

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COc1cc(-c2n[nH]c3ccc(-c4ccc5c(ccn5C)c4)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862445
Phase Preclinical
Structure Type MOL
InChI Key MVLGWEKHJLMIQX-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
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 -0.54

Activity Summary

IC50 8 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.58 7.51 26.0 2
HepG2
CHEMBL395
 IC50 7.31 7.31 49.0 1
B16-F10
CHEMBL612656
 IC50 7.19 7.1 64.0 2
A549
CHEMBL392
 IC50 7.03 7.03 93.0 1
HeLa
CHEMBL399
 IC50 6.85 6.805 141.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 26.0 nM 7.58 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33788562
MCF7 IC50 = 36.0 nM 7.44 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37145846
HepG2 IC50 = 49.0 nM 7.31 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 37145846
B16-F10 IC50 = 64.0 nM 7.19 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 33788562
A549 IC50 = 93.0 nM 7.03 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33788562
B16-F10 IC50 = 98.0 nM 7.01 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 37145846
HeLa IC50 = 141.0 nM 6.85 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33788562
HeLa IC50 = 173.0 nM 6.76 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37145846

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
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