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Compound Detail

CHEMBL103508

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O=C(/C=C/c1ccccc1)N[C@@H](CSCCCC(=O)NO)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103508
Phase Preclinical
Structure Type MOL
InChI Key WMXNLSSRAIKLIZ-AIGDTVQASA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
2.52
ALogP
5
HBA
4
HBD
107.5
PSA (Ų)
0.18
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O4S
MW 441.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.43

Activity Summary

IC50 13 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM96L
CHEMBL614170
 IC50 6.7 6.7 200.0 3
C180-13S
CHEMBL613540
 IC50 6.22 6.22 600.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 6.1 800.0 1
NFF
CHEMBL614198
 IC50 6.1 5.8667 800.0 3
DU-145
CHEMBL613508
 IC50 5.77 5.77 1700.0 1
JAM cell line
CHEMBL613987
 IC50 5.75 5.75 1800.0 1
DO4
CHEMBL614287
 IC50 5.68 5.68 2100.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM96L IC50 = 200.0 nM 6.7 Cytotoxicity against human melanoma MM96L cell line 15163181
MM96L IC50 = 200.0 nM 6.7 Cytotoxicity against human melanoma MM96L cell line 15163181
MM96L IC50 = 200.0 nM 6.7 Inhibition of human MM96L cells 18247554
C180-13S IC50 = 600.0 nM 6.22 Cytotoxicity of compound against normal human ovarian C18013S cell line 15163181
MCF7 IC50 = 700.0 nM 6.16 Cytotoxicity of compound against normal human breast MCF-7 cell line 15163181
NFF IC50 = 800.0 nM 6.1 Cytotoxicity against human normal neonatal foreskin fibroblasts (NFF) 15163181
NFF IC50 = 800.0 nM 6.1 Cytotoxicity of compound against human normal neonatal foreskin fibroblasts (NFF... 15163181
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Growth inhibition of human neonatal foreskin fibroblasts cells 18247554
DU-145 IC50 = 1700.0 nM 5.77 Cytotoxicity of compound against normal human prostate DU145 cell line 15163181
JAM cell line IC50 = 1800.0 nM 5.75 Cytotoxicity of compound against normal human ovarian JAM cell line 15163181
DO4 IC50 = 2100.0 nM 5.68 Cytotoxicity of compound against normal human melanoma DO4 cell line 15163181
SK-MEL-28 IC50 = 2500.0 nM 5.6 Cytotoxicity of compound against normal human melanoma SK-MEL-28 cell line 15163181
NFF IC50 = 4000.0 nM 5.4 Selectivity index, ratio of IC50 for human MM96L cells to IC50 for human NFF cel... 18247554

Literature References

PubMed DOI Target Context # Activities
15163181 10.1021/jm030222i NFF 2
15163181 10.1021/jm030222i MM96L 2
15163181 10.1021/jm030222i No relevant target 1
15163181 10.1021/jm030222i Unchecked 1
15163181 10.1021/jm030222i SK-MEL-28 1
15163181 10.1021/jm030222i DO4 1
15163181 10.1021/jm030222i DU-145 1
15163181 10.1021/jm030222i MCF7 1
15163181 10.1021/jm030222i JAM cell line 1
15163181 10.1021/jm030222i C180-13S 1
18247554 10.1021/jm7011408 MM96L 1
18247554 10.1021/jm7011408 NON-PROTEIN TARGET 1
18247554 10.1021/jm7011408 NFF 1

Data from ChEMBL 36 via Core Engine