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Compound Detail

CHEMBL5094219

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C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccccc1)c1ccnc2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5094219
Phase Preclinical
Structure Type MOL
InChI Key SOAKQSOLRWJGPU-PTYYLFHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
5.00
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.53
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 C27H30N4O2
MW 442.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mahlavu
CHEMBL4296473
 IC50 5.4 5.4 4020.0 1
HepG2
CHEMBL395
 IC50 5.06 5.06 8670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mahlavu IC50 = 4020.0 nM 5.4 Cytotoxicity against human Mahlavu cells assessed as cell viability by MTT assay 34558909
HepG2 IC50 = 8670.0 nM 5.06 Cytotoxicity against human HepG2 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