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Compound Detail

CHEMBL318384

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CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318384
Phase Preclinical
Structure Type MOL
InChI Key FWMVZXKHDIAVLA-FQEVSTJZSA-N
11
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
2.19
ALogP
6
HBA
4
HBD
110.8
PSA (Ų)
0.22
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 C23H30N4O4S
MW 458.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

IC50 15 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM96L
CHEMBL614170
 IC50 6.85 6.85 140.0 3
Plasmodium falciparum
CHEMBL364
 IC50 6.77 6.77 169.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.46 6.46 350.0 1
ADMET
CHEMBL612558
 IC50 6.46 6.46 350.0 1
NFF
CHEMBL614198
 IC50 6.46 6.1733 350.0 3
MCF7
CHEMBL387
 IC50 6.23 6.23 590.0 1
DU-145
CHEMBL613508
 IC50 6.21 6.21 610.0 1
C180-13S
CHEMBL613540
 IC50 6.16 6.16 700.0 1
JAM cell line
CHEMBL613987
 IC50 5.91 5.91 1240.0 1
DO4
CHEMBL614287
 IC50 5.7 5.7 2000.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM96L IC50 = 140.0 nM 6.85 Cytotoxicity against human melanoma MM96L cell line 15163181
MM96L IC50 = 140.0 nM 6.85 Cytotoxicity against human melanoma MM96L cell line 15163181
MM96L IC50 = 140.0 nM 6.85 Inhibition of human MM96L cells 18247554
Plasmodium falciparum IC50 = 169.0 nM 6.77 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 in... 18212103
NFF IC50 = 350.0 nM 6.46 Cytotoxicity against human normal neonatal foreskin fibroblasts (NFF) 15163181
NFF IC50 = 350.0 nM 6.46 Cytotoxicity of compound against human normal neonatal foreskin fibroblasts (NFF... 15163181
NON-PROTEIN TARGET IC50 = 350.0 nM 6.46 Growth inhibition of human neonatal foreskin fibroblasts cells 18247554
ADMET IC50 = 350.0 nM 6.46 Toxicity in neonatal foreskin fibroblasts 18212103
MCF7 IC50 = 590.0 nM 6.23 Cytotoxicity of compound against normal human breast MCF-7 cell line 15163181
DU-145 IC50 = 610.0 nM 6.21 Cytotoxicity of compound against normal human prostate DU145 cell line 15163181
C180-13S IC50 = 700.0 nM 6.16 Cytotoxicity of compound against normal human ovarian C18013S cell line 15163181
JAM cell line IC50 = 1240.0 nM 5.91 Cytotoxicity of compound against normal human ovarian JAM cell line 15163181
DO4 IC50 = 2000.0 nM 5.7 Cytotoxicity of compound against normal human melanoma DO4 cell line 15163181
NFF IC50 = 2500.0 nM 5.6 Selectivity index, ratio of IC50 for human MM96L cells to IC50 for human NFF cel... 18247554
SK-MEL-28 IC50 = 3000.0 nM 5.52 Cytotoxicity of compound against normal human melanoma SK-MEL-28 cell line 15163181

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
18212103 10.1128/aac.00757-07 Plasmodium falciparum 1
18212103 10.1128/aac.00757-07 ADMET 1
18212103 10.1128/aac.00757-07 Unchecked 1

Data from ChEMBL 36 via Core Engine