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Compound Detail

CHEMBL4094713

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CN1c2ccccc2C(=O)N2CCc3c(n(CCCOCCCOC(=O)c4ccc(N(CCCl)CCCl)cc4)c4ccccc34)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094713
Phase Preclinical
Structure Type MOL
InChI Key DUHHCVCQAJOHFE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

663.6
MW (Da)
6.73
ALogP
7
HBA
0
HBD
67.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H40Cl2N4O4
MW 663.65
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 5.03 5.03 9290.0 1
HL-60
CHEMBL383
 IC50 4.65 4.65 22330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 9290.0 nM 5.03 Antiproliferative activity against human THP1 cells treated for 24 hrs measured ... 29037951
HL-60 IC50 = 22330.0 nM 4.65 Antiproliferative activity against human HL60 cells treated for 24 hrs measured ... 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