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Compound Detail

CHEMBL2021534

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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](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2021534
Phase Preclinical
Structure Type MOL
InChI Key VXVCNGLFCLLRFQ-FNFKVEQYSA-N
Parent Compound CHEMBL2027847
Active Moiety CHEMBL2027847
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

655.9
MW (Da)
3.93
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 -0.14

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1A9
CHEMBL614075
 IC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1A9 IC50 = 800.0 nM 6.1 Cytotoxicity against human 1A9 cells 18314944
Unchecked IC50 = 1000.0 nM 6.0 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