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Compound Detail

CHEMBL1462900

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C#CC(=O)N(c1ccc(OC)cc1OC)C(C(=O)NC1CCCC1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1462900
Phase Preclinical
Structure Type MOL
InChI Key IIZSMPAYISCGST-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.53
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O4S
MW 412.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

IC50 11 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.6 5.4433 252.0 3
Jurkat
CHEMBL397
 IC50 6.5 6.5 320.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.4 6.4 400.0 1
5637
CHEMBL612565
 IC50 5.77 5.77 1700.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.77 5.77 1700.0 1
HT-29
CHEMBL384
 IC50 5.64 5.64 2300.0 1
HEY
CHEMBL613869
 IC50 5.39 5.39 4100.0 1
HCT-116
CHEMBL394
 IC50 5.16 5.16 6900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 252.0 nM 6.6 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Jurkat IC50 = 320.0 nM 6.5 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
NCI/ADR-RES IC50 = 400.0 nM 6.4 Cytotoxicity against human NCI/ADR-RES cells after 72 hrs by MTT assay 21443194
MDA-MB-435 IC50 = 1700.0 nM 5.77 Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay 21443194
5637 IC50 = 1700.0 nM 5.77 Cytotoxicity against human 5637 cells after 72 hrs by MTT assay 21443194
HT-29 IC50 = 2300.0 nM 5.64 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 21443194
HEY IC50 = 4100.0 nM 5.39 Cytotoxicity against human HEY cells after 72 hrs by MTT assay 21443194
Unchecked IC50 = 4970.0 nM 5.3 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
HCT-116 IC50 = 6900.0 nM 5.16 Cytotoxicity against human HCT116 cells expressing p53 after 72 hrs by MTT assay 21443194
HCT-116 IC50 = 7000.0 nM 5.16 Cytotoxicity against p53 deficient human HCT116 cells expressing p53 after 72 hr... 21443194
Unchecked IC50 = 37300.0 nM 4.43 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of both... -

Literature References

PubMed DOI Target Context # Activities
21443194 10.1021/jm101655d MDA-MB-435 2
21443194 10.1021/jm101655d HCT-116 2
21443194 10.1021/jm101655d NCI/ADR-RES 1
21443194 10.1021/jm101655d HT-29 1
21443194 10.1021/jm101655d 5637 1
21443194 10.1021/jm101655d HEY 1
21443194 10.1021/jm101655d UMUC3 1
21443194 10.1021/jm101655d No relevant target 1

Data from ChEMBL 36 via Core Engine