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Compound Detail

CHEMBL5287361

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O=C(NO)c1cn(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287361
Phase Preclinical
Structure Type MOL
InChI Key DOOGUAFDPRKTDE-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.54
ALogP
6
HBA
2
HBD
100.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O3
MW 391.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.54

Activity Summary

IC50 6 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-266
CHEMBL2366315
 IC50 5.92 5.92 1200.0 1
HL-60
CHEMBL383
 IC50 5.92 5.92 1200.0 1
MCF7
CHEMBL387
 IC50 5.92 5.92 1200.0 1
NCI-H929
CHEMBL4296391
 IC50 5.92 5.92 1200.0 1
U-937
CHEMBL612794
 IC50 5.92 5.92 1200.0 1
SH-SY5Y
CHEMBL614910
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 32791404
U-937 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 32791404
NCI-H929 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human NCI-H929 cells assessed as inhibition o... 32791404
U-266 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human U-266 cells assessed as inhibition of c... 32791404
SH-SY5Y IC50 = 1200.0 nM 5.92 Antiproliferative activity against human SH-SY5Y cells assessed as inhibition of... 32791404
MCF7 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 32791404

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 HL-60 1
32791404 10.1016/j.ejmech.2020.112679 U-937 1
32791404 10.1016/j.ejmech.2020.112679 NCI-H929 1
32791404 10.1016/j.ejmech.2020.112679 U-266 1
32791404 10.1016/j.ejmech.2020.112679 SH-SY5Y 1
32791404 10.1016/j.ejmech.2020.112679 MCF7 1

Data from ChEMBL 36 via Core Engine