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Compound Detail

CHEMBL100055

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O=C(CCCSC[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100055
Phase Preclinical
Structure Type MOL
InChI Key KJNILQQJJFDSBE-SFHVURJKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.26
ALogP
5
HBA
4
HBD
107.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FN3O4S
MW 433.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM96L
CHEMBL614170
 IC50 5.28 5.28 5200.0 1
NFF
CHEMBL614198
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM96L IC50 = 5200.0 nM 5.28 Cytotoxicity against human melanoma MM96L cell line 15163181
NFF IC50 = 26000.0 nM 4.58 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