Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5080116

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccnc2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080116
Phase Preclinical
Structure Type MOL
InChI Key BVSIVXAZQLFFHH-NLRAZLJFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
6.02
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29F3N4O2
MW 510.56
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.55

Activity Summary

IC50 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 5.52 5.52 3050.0 1
Unchecked
CHEMBL612545
 IC50 5.24 5.24 5720.0 1
Mahlavu
CHEMBL4296473
 IC50 5.19 5.19 6510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 3050.0 nM 5.52 Cytotoxicity against human Hep3B cells assessed as cell viability by MTT assay 34558909
Unchecked IC50 = 5720.0 nM 5.24 Cytotoxicity against mouse HCA1 cells assessed as cell viability by MTT assay 34558909
Mahlavu IC50 = 6510.0 nM 5.19 Cytotoxicity against human Mahlavu 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