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Compound Detail

CHEMBL4086081

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

Basic Information

ChEMBL ID CHEMBL4086081
Phase Preclinical
Structure Type MOL
InChI Key YHFYZJXWWYSIRI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

689.7
MW (Da)
8.20
ALogP
6
HBA
0
HBD
58.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H46Cl2N4O3
MW 689.73
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 4.98 4.98 10520.0 1
HL-60
CHEMBL383
 IC50 4.76 4.76 17500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 10520.0 nM 4.98 Antiproliferative activity against human THP1 cells treated for 24 hrs measured ... 29037951
HL-60 IC50 = 17500.0 nM 4.76 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