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Compound Detail

CHEMBL100581

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O=C(CCCSC[C@H](NC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)NCc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100581
Phase Preclinical
Structure Type MOL
InChI Key XEAAOQOTBQYQCM-DEOSSOPVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
3.35
ALogP
6
HBA
4
HBD
124.6
PSA (Ų)
0.12
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O5S
MW 519.62
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM96L
CHEMBL614170
 IC50 4.62 4.62 24000.0 1
NFF
CHEMBL614198
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM96L IC50 = 24000.0 nM 4.62 Cytotoxicity against human melanoma MM96L cell line 15163181
NFF IC50 = 30000.0 nM 4.52 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