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Compound Detail

CHEMBL4064558

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CN1c2ccccc2C(=O)N2CCc3c(n(CCCOCCCOC(=O)CCCc4ccc(N(CCCl)CCCl)cc4)c4ccccc34)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064558
Phase Preclinical
Structure Type MOL
InChI Key HNHWUYVELGHTPK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

705.7
MW (Da)
7.44
ALogP
7
HBA
0
HBD
67.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H46Cl2N4O4
MW 705.73
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.39

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.89 5.89 1290.0 1
THP-1
CHEMBL614245
 IC50 5.28 5.28 5310.0 1
PC-3
CHEMBL390
 IC50 4.56 4.56 27620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human HL60 cells treated for 24 hrs measured ... 29037951
THP-1 IC50 = 5310.0 nM 5.28 Antiproliferative activity against human THP1 cells treated for 24 hrs measured ... 29037951
PC-3 IC50 = 27620.0 nM 4.56 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