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Compound Detail

CHEMBL209331

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CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209331
Phase Preclinical
Structure Type MOL
InChI Key RQJSKBUCAIASQS-BZSNNMDCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
0.19
ALogP
6
HBA
5
HBD
190.6
PSA (Ų)
0.13
QED
0
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H41N5O6
MW 483.61
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 0.51

Activity Summary

IC50 3 meas. best 8.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-12
CHEMBL612556
 IC50 8.78 8.78 1.7 1
LM
CHEMBL614094
 IC50 8.48 8.48 3.3 1
KB
CHEMBL398
 IC50 8.32 8.32 4.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-12 IC50 = 1.67 nM 8.78 Cytotoxicity against rat PC12 cell line by [3H] thymidine incorporation assay 16697191
LM IC50 = 3.33 nM 8.48 Cytotoxicity against mouse LM cell line by [3H] thymidine incorporation assay 16697191
KB IC50 = 4.83 nM 8.32 Cytotoxicity against human KB cell line by [3H] thymidine incorporation assay 16697191

Literature References

PubMed DOI Target Context # Activities
16697191 10.1016/j.bmcl.2006.04.029 LM 2
16697191 10.1016/j.bmcl.2006.04.029 PC-12 1
16697191 10.1016/j.bmcl.2006.04.029 KB 1

Data from ChEMBL 36 via Core Engine