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Compound Detail

CHEMBL2147963

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C#CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc(NCC)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147963
Phase Preclinical
Structure Type MOL
InChI Key YJYYEQDLEBCYEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.56
ALogP
7
HBA
2
HBD
99.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N2O5
MW 434.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.76 4.76 17200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 17200.0 nM 4.76 Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... 22582991

Literature References

PubMed DOI Target Context # Activities
22582991 10.1021/jm300515q HL-60 1

Data from ChEMBL 36 via Core Engine