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Compound Detail

CHEMBL4102464

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

Basic Information

ChEMBL ID CHEMBL4102464
Phase Preclinical
Structure Type MOL
InChI Key MKEYQIARNWKWGK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

633.6
MW (Da)
6.64
ALogP
6
HBA
0
HBD
58.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H38Cl2N4O3
MW 633.62
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.39

Activity Summary

IC50 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 5.32 5.32 4820.0 1
HL-60
CHEMBL383
 IC50 4.95 4.95 11280.0 1
PC-3
CHEMBL390
 IC50 4.34 4.34 45690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 4820.0 nM 5.32 Antiproliferative activity against human THP1 cells treated for 24 hrs measured ... 29037951
HL-60 IC50 = 11280.0 nM 4.95 Antiproliferative activity against human HL60 cells treated for 24 hrs measured ... 29037951
PC-3 IC50 = 45690.0 nM 4.34 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