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Compound Detail

CHEMBL2021530

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CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2021530
Phase Preclinical
Structure Type MOL
InChI Key UVRFKTWQOCWENS-BAXWOSTBSA-N
Parent Compound CHEMBL2028005
Active Moiety CHEMBL2028005
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

669.9
MW (Da)
4.32
ALogP
8
HBA
4
HBD
157.8
PSA (Ų)
0.18
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 C35H52ClN5O6S
MW 706.35
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness -0.14

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1A9
CHEMBL614075
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1A9 IC50 = 200.0 nM 6.7 Cytotoxicity against human 1A9 cells 18314944
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of rat brain tubulin polymerization 18314944

Literature References

PubMed DOI Target Context # Activities
18314944 10.1021/jm701321p 1A9 1
18314944 10.1021/jm701321p Unchecked 1

Data from ChEMBL 36 via Core Engine