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Compound Detail

CHEMBL4292972

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O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(F)cc2)CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4292972
Phase Preclinical
Structure Type MOL
InChI Key TVWSNEIROZLZLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

488.4
MW (Da)
2.22
ALogP
6
HBA
2
HBD
90.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23BrFN7O
MW 488.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.44 4.44 36600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 36600.0 nM 4.44 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30151089

Literature References

PubMed DOI Target Context # Activities
30151089 10.1039/C8MD00197A RAC-alpha serine/threonine-protein kinase 2
30151089 10.1039/C8MD00197A PC-3 1

Data from ChEMBL 36 via Core Engine