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Compound Detail

CHEMBL428806

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CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)C(C)OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428806
Phase Preclinical
Structure Type MOL
InChI Key YFAAZQHJJZNCHS-IZBNRWHGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

703.9
MW (Da)
3.44
ALogP
8
HBA
1
HBD
153.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H61N5O8
MW 703.92
Aromatic Rings 0
Heavy Atoms 50
NP-Likeness 0.44

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.3 5.3 5000.0 1
EL4
CHEMBL614293
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 5000.0 nM 5.3 Cytotoxicity against P-388 cell line (mouse T-cell leukemia cells) 15993592
EL4 IC50 = 6000.0 nM 5.22 Cytotoxicity against EL-4 cell line (mouse thymoma cells) 15993592

Literature References

PubMed DOI Target Context # Activities
15993592 10.1016/j.bmcl.2005.06.020 EL4 1
15993592 10.1016/j.bmcl.2005.06.020 P388 1

Data from ChEMBL 36 via Core Engine