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Compound Detail

CHEMBL3099310

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CCCCCC[C@H](O)CCC[C@H](OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099310
Phase Preclinical
Structure Type MOL
InChI Key FQXCTBBBAWDBRO-DHDKCISNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

962.4
MW (Da)
9.81
ALogP
11
HBA
5
HBD
181.8
PSA (Ų)
0.02
QED
3
Ro5 Violations
37
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C53H91N3O10S
MW 962.39
Aromatic Rings 0
Heavy Atoms 67
NP-Likeness 1.19

Activity Summary

IC50 2 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.86 5.86 1380.0 1
4T1
CHEMBL612589
 IC50 5.81 5.81 1540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1380.0 nM 5.86 Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay 24308999
4T1 IC50 = 1540.0 nM 5.81 Cytotoxicity against mouse 4T1 cells expressing biotin receptor after 72 hrs by ... 24308999

Literature References

PubMed DOI Target Context # Activities
24308999 10.1016/j.ejmech.2013.11.012 L1210 3
24308999 10.1016/j.ejmech.2013.11.012 P815 1
24308999 10.1016/j.ejmech.2013.11.012 4T1 1

Data from ChEMBL 36 via Core Engine