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Compound Detail

CHEMBL101006

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O=C(CCCSC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101006
Phase Preclinical
Structure Type MOL
InChI Key IEHVIRKPYKEKNY-FQEVSTJZSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
2.60
ALogP
5
HBA
5
HBD
123.3
PSA (Ų)
0.17
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 C23H26N4O4S
MW 454.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.75

Activity Summary

IC50 13 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM96L
CHEMBL614170
 IC50 6.89 6.89 130.0 3
DU-145
CHEMBL613508
 IC50 6.4 6.4 400.0 1
C180-13S
CHEMBL613540
 IC50 6.4 6.4 400.0 1
JAM cell line
CHEMBL613987
 IC50 6.12 6.12 750.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 6.1 800.0 1
NFF
CHEMBL614198
 IC50 6.1 5.8033 800.0 3
MCF7
CHEMBL387
 IC50 6.08 6.08 840.0 1
DO4
CHEMBL614287
 IC50 5.89 5.89 1300.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM96L IC50 = 130.0 nM 6.89 Cytotoxicity against human melanoma MM96L cell line 15163181
MM96L IC50 = 130.0 nM 6.89 Cytotoxicity against human melanoma MM96L cell line 15163181
MM96L IC50 = 130.0 nM 6.89 Inhibition of human MM96L cells 18247554
DU-145 IC50 = 400.0 nM 6.4 Cytotoxicity of compound against normal human prostate DU145 cell line 15163181
C180-13S IC50 = 400.0 nM 6.4 Cytotoxicity of compound against normal human ovarian C18013S cell line 15163181
JAM cell line IC50 = 750.0 nM 6.12 Cytotoxicity of compound against normal human ovarian JAM 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
MCF7 IC50 = 840.0 nM 6.08 Cytotoxicity of compound against normal human breast MCF-7 cell line 15163181
DO4 IC50 = 1300.0 nM 5.89 Cytotoxicity of compound against normal human melanoma DO4 cell line 15163181
SK-MEL-28 IC50 = 1700.0 nM 5.77 Cytotoxicity of compound against normal human melanoma SK-MEL-28 cell line 15163181
NFF IC50 = 6200.0 nM 5.21 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