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Compound Detail

CHEMBL222036

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Cc1nc(NCCN2CCOCC2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222036
Phase Preclinical
Structure Type MOL
InChI Key YJTBFVQGWQWLSH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

488.0
MW (Da)
3.94
ALogP
9
HBA
3
HBD
104.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN7O2S
MW 488.02
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.31

Activity Summary

IC50 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.6 7.6 25.0 1
MDA-MB-231
CHEMBL400
 IC50 7.33 7.33 47.0 1
WiDr
CHEMBL614647
 IC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1512.86 ng.hr.mL-1 Mus musculus
Cmax 2200.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 25.0 nM 7.6 Antiproliferative activity against human PC3 cells after 72 hrs 15615512
MDA-MB-231 IC50 = 47.0 nM 7.33 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs 15615512
WiDr IC50 = 180.0 nM 6.75 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