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Compound Detail

CHEMBL3338612

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CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1coc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338612
Phase Preclinical
Structure Type MOL
InChI Key UNGMFLJUSGPOIN-OBSBHZRGSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

513.7
MW (Da)
4.34
ALogP
5
HBA
3
HBD
111.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H43N3O5
MW 513.68
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 1.42

Activity Summary

IC50 3 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.77 8.77 1.7 1
HepG2
CHEMBL395
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 1.7 nM 8.77 Cytotoxicity against human KB cells assessed as reduction in cell growth after 3... 25442315
HepG2 IC50 = 1.9 nM 8.72 Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte... 25442315

Literature References

PubMed DOI Target Context # Activities
25442315 10.1016/j.bmcl.2014.09.065 KB 1
25442315 10.1016/j.bmcl.2014.09.065 HepG2 1
25442315 10.1016/j.bmcl.2014.09.065 NON-PROTEIN TARGET 1
25442315 10.1016/j.bmcl.2014.09.065 MCF7 1

Data from ChEMBL 36 via Core Engine