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Compound Detail

CHEMBL4071502

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

Basic Information

ChEMBL ID CHEMBL4071502
Phase Preclinical
Structure Type MOL
InChI Key NIKXNKCULVCANR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.58
ALogP
5
HBA
1
HBD
57.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N3O3
MW 419.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.15

Activity Summary

IC50 3 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.28 5.28 5310.0 1
THP-1
CHEMBL614245
 IC50 5.08 5.08 8420.0 1
PC-3
CHEMBL390
 IC50 4.7 4.7 19860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 5310.0 nM 5.28 Antiproliferative activity against human HL60 cells treated for 24 hrs measured ... 29037951
THP-1 IC50 = 8420.0 nM 5.08 Antiproliferative activity against human THP1 cells treated for 24 hrs measured ... 29037951
PC-3 IC50 = 19860.0 nM 4.7 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