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Compound Detail

CHEMBL5079763

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C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cc(C)cc(C)c1)c1ccnc2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079763
Phase Preclinical
Structure Type MOL
InChI Key QDMRJMCQCUBYOG-CWWNYQFUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
5.62
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N4O2
MW 470.62
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.32

Activity Summary

IC50 3 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.29 5.29 5160.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.29 5.29 5120.0 1
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 5120.0 nM 5.29 Cytotoxicity against human Hep3B cells assessed as cell viability by MTT assay 34558909
HepG2 IC50 = 5160.0 nM 5.29 Cytotoxicity against human HepG2 cells assessed as cell viability by MTT assay 34558909
Unchecked IC50 = 7310.0 nM 5.14 Cytotoxicity against human JHH7 cells assessed as cell viability by MTT assay 34558909

Literature References

PubMed DOI Target Context # Activities
34558909 10.1021/acs.jmedchem.1c01036 Unchecked 3
34558909 10.1021/acs.jmedchem.1c01036 Mahlavu 1
34558909 10.1021/acs.jmedchem.1c01036 Hep 3B2 1
34558909 10.1021/acs.jmedchem.1c01036 HepG2 1

Data from ChEMBL 36 via Core Engine