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Compound Detail

CHEMBL3099304

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CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099304
Phase Preclinical
Structure Type MOL
InChI Key WDBNGCGLZZYUMP-MDAPCURYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

849.2
MW (Da)
9.13
ALogP
10
HBA
4
HBD
152.7
PSA (Ų)
0.03
QED
2
Ro5 Violations
31
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H80N2O9S
MW 849.23
Aromatic Rings 0
Heavy Atoms 59
NP-Likeness 1.49

Activity Summary

IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.14 6.14 720.0 1
4T1
CHEMBL612589
 IC50 5.54 5.54 2910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 720.0 nM 6.14 Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay 24308999
4T1 IC50 = 2910.0 nM 5.54 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