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Compound Detail

CHEMBL1363219

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C#CC(=O)N(c1cccc(OC)c1)C(C(=O)NC1CCCC1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1363219
Phase Preclinical
Structure Type MOL
InChI Key CWNSGIIQKNPWGE-UHFFFAOYSA-N
10
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.52
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O3S
MW 382.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.62

Activity Summary

IC50 13 meas. best 6.66
EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.66 5.5967 219.0 3
Jurkat
CHEMBL397
 IC50 6.6 6.6 250.0 1
5637
CHEMBL612565
 IC50 6.52 6.52 300.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 EC50 6.05 6.05 900.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.77 5.77 1700.0 1
HEY
CHEMBL613869
 IC50 5.72 5.72 1900.0 1
HT-29
CHEMBL384
 IC50 5.64 5.64 2300.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.34 5.34 4530.0 1
HCT-116
CHEMBL394
 IC50 5.25 5.195 5600.0 2
UMUC3
CHEMBL612799
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 219.0 nM 6.66 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Jurkat IC50 = 250.0 nM 6.6 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
5637 IC50 = 300.0 nM 6.52 Cytotoxicity against human 5637 cells after 72 hrs by MTT assay 21443194
NCI/ADR-RES IC50 = 300.0 nM 6.52 Cytotoxicity against human NCI/ADR-RES cells after 72 hrs by MTT assay 21443194
Unchecked EC50 = 900.0 nM 6.05 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
MDA-MB-435 IC50 = 1700.0 nM 5.77 Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay 21443194
HEY IC50 = 1900.0 nM 5.72 Cytotoxicity against human HEY 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
Unchecked IC50 = 2650.0 nM 5.58 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
DNA damage-inducible transcript 3 protein IC50 = 4530.0 nM 5.34 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
HCT-116 IC50 = 5600.0 nM 5.25 Cytotoxicity against p53 deficient human HCT116 cells expressing p53 after 72 hr... 21443194
UMUC3 IC50 = 6900.0 nM 5.16 Cytotoxicity against human UM-UC-3 cells after 72 hrs by MTT assay 21443194
HCT-116 IC50 = 7200.0 nM 5.14 Cytotoxicity against human HCT116 cells expressing p53 after 72 hrs by MTT assay 21443194
Unchecked IC50 = 28400.0 nM 4.55 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 5637 1
21443194 10.1021/jm101655d NCI/ADR-RES 1
21443194 10.1021/jm101655d HT-29 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