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Compound Detail

CHEMBL322899

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CC(C)CCC(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322899
Phase Preclinical
Structure Type MOL
InChI Key KZJVKRUBRPQYCC-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.6
MW (Da)
2.24
ALogP
5
HBA
4
HBD
107.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31N3O4S
MW 409.55
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM96L
CHEMBL614170
 IC50 5.16 5.16 7000.0 1
NFF
CHEMBL614198
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM96L IC50 = 7000.0 nM 5.16 Cytotoxicity against human melanoma MM96L cell line 15163181
NFF IC50 = 25000.0 nM 4.6 Cytotoxicity against human normal neonatal foreskin fibroblasts (NFF) 15163181

Literature References

PubMed DOI Target Context # Activities
15163181 10.1021/jm030222i No relevant target 1
15163181 10.1021/jm030222i NFF 1
15163181 10.1021/jm030222i MM96L 1
15163181 10.1021/jm030222i Unchecked 1

Data from ChEMBL 36 via Core Engine