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Compound Detail

CHEMBL5070688

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C=CC1CN2CCC1CC2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5070688
Phase Preclinical
Structure Type MOL
InChI Key IQMKPBFOEWWDIQ-STGLZICKSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

594.6
MW (Da)
7.21
ALogP
4
HBA
2
HBD
49.4
PSA (Ų)
0.18
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 C29H28F6N4OS
MW 594.63
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.47

Activity Summary

IC50 6 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mahlavu
CHEMBL4296473
 IC50 6.55 6.55 280.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.54 6.54 290.0 1
Unchecked
CHEMBL612545
 IC50 6.47 6.3367 340.0 3
HepG2
CHEMBL395
 IC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mahlavu IC50 = 280.0 nM 6.55 Cytotoxicity against human Mahlavu cells assessed as cell viability by MTT assay 34558909
Hep 3B2 IC50 = 290.0 nM 6.54 Cytotoxicity against human Hep3B cells assessed as cell viability by MTT assay 34558909
Unchecked IC50 = 340.0 nM 6.47 Cytotoxicity against human JHH7 cells assessed as cell viability by MTT assay 34558909
Unchecked IC50 = 370.0 nM 6.43 Cytotoxicity against mouse HCA1 cells assessed as cell viability by MTT assay 34558909
HepG2 IC50 = 770.0 nM 6.11 Cytotoxicity against human HepG2 cells assessed as cell viability by MTT assay 34558909
Unchecked IC50 = 780.0 nM 6.11 Cytotoxicity against mouse FL83B 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