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Compound Detail

CHEMBL3099317

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CCCCCCCCCC[C@H](OC(=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)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099317
Phase Preclinical
Structure Type MOL
InChI Key WAHXSZQNTRVZEB-SPUFHOSHSA-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 1.50

Activity Summary

IC50 2 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 5.78 5.78 1670.0 1
L1210
CHEMBL386
 IC50 5.24 5.24 5790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4T1 IC50 = 1670.0 nM 5.78 Cytotoxicity against mouse 4T1 cells expressing biotin receptor after 72 hrs by ... 24308999
L1210 IC50 = 5790.0 nM 5.24 Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay 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