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Compound Detail

CHEMBL2147961

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

Basic Information

ChEMBL ID CHEMBL2147961
Phase Preclinical
Structure Type MOL
InChI Key GCWZYILDZRZRNG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
2.78
ALogP
7
HBA
2
HBD
99.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O5
MW 430.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 880.0 nM 6.06 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