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Compound Detail

CHEMBL536768

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CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C)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 CHEMBL536768
Phase Preclinical
Structure Type MOL
InChI Key FRYWMWWGFDSVER-SBSOCKKMSA-N
Parent Compound CHEMBL1188579
Active Moiety CHEMBL1188579
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

641.8
MW (Da)
3.69
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 C33H48ClN5O6S
MW 678.30
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.64 5.64 2300.0 1
1A9
CHEMBL614075
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2300.0 nM 5.64 Inhibition of rat brain tubulin polymerization 18411048
1A9 IC50 = 24000.0 nM 4.62 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