Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL554150

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccccc2)cs1)C(C)C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554150
Phase Preclinical
Structure Type MOL
InChI Key NZRVFTRFGFPQBY-SMQVHZSOSA-N
Parent Compound CHEMBL1195247
Active Moiety CHEMBL1195247
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

655.9
MW (Da)
4.08
ALogP
8
HBA
4
HBD
157.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H50ClN5O6S
MW 692.32
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1
1A9
CHEMBL614075
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 600.0 nM 6.22 Inhibition of rat brain tubulin polymerization 18411048
1A9 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human 1A9 cells 18411048

Literature References

PubMed DOI Target Context # Activities
18411048 10.1016/j.bmcl.2008.03.046 1A9 1
18411048 10.1016/j.bmcl.2008.03.046 Unchecked 1

Data from ChEMBL 36 via Core Engine