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Compound Detail

CHEMBL101163

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COc1cc(OC)cc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101163
Phase Preclinical
Structure Type MOL
InChI Key XPJWQNMMYQJMNW-FQEVSTJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
2.14
ALogP
7
HBA
4
HBD
126.0
PSA (Ų)
0.20
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 C23H29N3O6S
MW 475.57
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM96L
CHEMBL614170
 IC50 5.77 5.77 1700.0 1
NFF
CHEMBL614198
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM96L IC50 = 1700.0 nM 5.77 Cytotoxicity against human melanoma MM96L cell line 15163181
NFF IC50 = 4500.0 nM 5.35 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