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Compound Detail

CHEMBL564979

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Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564979
Phase Preclinical
Structure Type MOL
InChI Key CLEYUUPWDKQMML-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.3
MW (Da)
5.51
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16Cl2N2O2S
MW 395.31
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.23

Activity Summary

IC50 8 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.73 6.73 187.0 2
MCF7
CHEMBL387
 IC50 6.63 6.63 236.0 1
NCI-H460
CHEMBL396
 IC50 6.54 6.54 285.0 1
SF-268
CHEMBL613977
 IC50 6.5 6.5 319.0 1
Unchecked
CHEMBL612545
 IC50 5.36 5.36 4400.0 1
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 5.14 5.14 7273.0 1
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 5.0 5.0 9880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 187.0 nM 6.73 Growth inhibition of human KB cells by methylene blue assay 19507860
KB IC50 = 187.0 nM 6.73 Antiproliferative activity against human KB cells after incubation for three gen... 19507860
MCF7 IC50 = 236.0 nM 6.63 Antiproliferative activity against human MCF7 cells after incubation for three g... 19507860
NCI-H460 IC50 = 285.0 nM 6.54 Antiproliferative activity against human NCI-H460 cells after incubation for thr... 19507860
SF-268 IC50 = 319.0 nM 6.5 Antiproliferative activity against human SF268 cells after three generation of i... 19507860
Unchecked IC50 = 4400.0 nM 5.36 Inhibition of bovine brain tubulin polymerization after 30 mins by filtration-ca... 19507860
Neuropeptide Y receptor type 1 IC50 = 7273.0 nM 5.14 PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NP... -
Neuropeptide Y receptor type 2 IC50 = 9880.0 nM 5.0 PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of ne... -

Literature References

PubMed DOI Target Context # Activities
19507860 10.1021/jm801649y KB 9
19507860 10.1021/jm801649y HCT-116 3
19507860 10.1021/jm801649y Unchecked 2
19507860 10.1021/jm801649y MCF7 1
19507860 10.1021/jm801649y NCI-H460 1
19507860 10.1021/jm801649y SF-268 1

Data from ChEMBL 36 via Core Engine