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Compound Detail

CHEMBL222218

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CNCCCN(C)c1cccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222218
Phase Preclinical
Structure Type MOL
InChI Key UWQPUJJRPXYRID-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

445.0
MW (Da)
4.54
ALogP
7
HBA
3
HBD
82.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25ClN6OS
MW 444.99
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.90

Activity Summary

IC50 3 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 8.44 8.44 3.6 1
MDA-MB-231
CHEMBL400
 IC50 8.21 8.21 6.2 1
WiDr
CHEMBL614647
 IC50 7.64 7.64 23.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 711.98 ng.hr.mL-1 Mus musculus
Cmax 780.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 3.6 nM 8.44 Antiproliferative activity against human PC3 cells after 72 hrs 15615512
MDA-MB-231 IC50 = 6.2 nM 8.21 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs 15615512
WiDr IC50 = 23.0 nM 7.64 Antiproliferative activity against human WiDr cells after 72 hrs 15615512

Literature References

PubMed DOI Target Context # Activities
15615512 10.1021/jm049486a Mus musculus 3
15615512 10.1021/jm049486a K562 1
15615512 10.1021/jm049486a PC-3 1
15615512 10.1021/jm049486a MDA-MB-231 1
15615512 10.1021/jm049486a WiDr 1

Data from ChEMBL 36 via Core Engine