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Compound Detail

CHEMBL5406755

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COc1cc(-c2n[nH]c3ccc(-c4ccccc4)nc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406755
Phase Preclinical
Structure Type MOL
InChI Key XRTGCVJIJQJRIA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.32
ALogP
5
HBA
1
HBD
69.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O3
MW 361.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.94 6.94 115.0 1
B16-F10
CHEMBL612656
 IC50 6.17 6.17 683.0 1
HeLa
CHEMBL399
 IC50 6.13 6.13 742.0 1
MCF7
CHEMBL387
 IC50 6.02 6.02 957.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 115.0 nM 6.94 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 37145846
B16-F10 IC50 = 683.0 nM 6.17 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 37145846
HeLa IC50 = 742.0 nM 6.13 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37145846
MCF7 IC50 = 957.0 nM 6.02 Antiproliferative activity against human MCF7 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