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Compound Detail

CHEMBL4084559

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CN1c2ccccc2C(=O)N2CCc3c(n(CCCCCCO)c4ccccc34)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084559
Phase Preclinical
Structure Type MOL
InChI Key QJZLKVSPFFVNJJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.34
ALogP
4
HBA
1
HBD
48.7
PSA (Ų)
0.62
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 C25H29N3O2
MW 403.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.04

Activity Summary

IC50 3 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 5.16 5.16 6970.0 1
HL-60
CHEMBL383
 IC50 5.07 5.07 8530.0 1
PC-3
CHEMBL390
 IC50 4.67 4.67 21480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 6970.0 nM 5.16 Antiproliferative activity against human THP1 cells treated for 24 hrs measured ... 29037951
HL-60 IC50 = 8530.0 nM 5.07 Antiproliferative activity against human HL60 cells treated for 24 hrs measured ... 29037951
PC-3 IC50 = 21480.0 nM 4.67 Antiproliferative activity against human PC3 cells treated for 24 hrs measured a... 29037951

Literature References

PubMed DOI Target Context # Activities
29037951 10.1016/j.bmcl.2017.10.014 PC-3 1
29037951 10.1016/j.bmcl.2017.10.014 HepG2 1
29037951 10.1016/j.bmcl.2017.10.014 THP-1 1
29037951 10.1016/j.bmcl.2017.10.014 HL-60 1
29037951 10.1016/j.bmcl.2017.10.014 PBMC 1

Data from ChEMBL 36 via Core Engine