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Compound Detail

CHEMBL99840

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O=C(CCCSC[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99840
Phase Preclinical
Structure Type MOL
InChI Key DZYHUNVZPQLAHW-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
1.53
ALogP
7
HBA
6
HBD
148.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O6S
MW 447.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NFF
CHEMBL614198
 IC50 5.35 5.35 4500.0 1
MM96L
CHEMBL614170
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NFF IC50 = 4500.0 nM 5.35 Cytotoxicity against human normal neonatal foreskin fibroblasts (NFF) 15163181
MM96L IC50 = 32000.0 nM 4.5 Cytotoxicity against human melanoma MM96L cell line 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