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Compound Detail

CHEMBL4087255

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COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCC(=O)OCCCCCCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087255
Phase Preclinical
Structure Type MOL
InChI Key VQXPTOUFMWGMNN-GXPRHQJDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

804.8
MW (Da)
6.86
ALogP
9
HBA
1
HBD
113.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H51Cl2N5O6
MW 804.82
Aromatic Rings 4
Heavy Atoms 56
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.55 5.55 2840.0 1
THP-1
CHEMBL614245
 IC50 5.37 5.37 4240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2840.0 nM 5.55 Antiproliferative activity against human HL60 cells treated for 24 hrs measured ... 29037951
THP-1 IC50 = 4240.0 nM 5.37 Antiproliferative activity against human THP1 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