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Compound Detail

CHEMBL5269226

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CN(C)CCCNC(=O)c1cc2cc(Nc3nccc(-c4cccnc4)n3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5269226
Phase Preclinical
Structure Type MOL
InChI Key MVURTVYPVLYLSO-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.45
ALogP
6
HBA
3
HBD
98.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N7O
MW 415.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

IC50 7 meas. best 5.49
Kd 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 6.92 6.685 121.0 2
MDA-MB-231
CHEMBL400
 IC50 5.49 5.49 3240.0 1
Huh-7
CHEMBL614039
 IC50 5.45 5.45 3580.0 1
HeLa
CHEMBL399
 IC50 5.43 5.43 3750.0 1
SMMC-7721
CHEMBL613831
 IC50 5.23 5.23 5910.0 1
A549
CHEMBL392
 IC50 5.18 5.18 6630.0 1
HepG2
CHEMBL395
 IC50 5.04 5.04 9040.0 1
L02
CHEMBL4296457
 IC50 4.95 4.95 11240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 121.0 nM 6.92 Binding affinity to Nur77 ligand binding domain (unknown origin) by fluorescence... 36274272
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 354.0 nM 6.45 Binding affinity to Nur77 ligand binding domain (unknown origin) by surface plas... 36274272
MDA-MB-231 IC50 = 3240.0 nM 5.49 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 36274272
Huh-7 IC50 = 3580.0 nM 5.45 Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... 36274272
HeLa IC50 = 3750.0 nM 5.43 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 36274272
SMMC-7721 IC50 = 5910.0 nM 5.23 Antiproliferative activity against human SMMC-7721 cells assessed as reduction i... 36274272
A549 IC50 = 6630.0 nM 5.18 Antiproliferative activity against human A549 cells assessed as reduction in cel... 36274272
HepG2 IC50 = 9040.0 nM 5.04 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 36274272
L02 IC50 = 11240.0 nM 4.95 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 36274272

Literature References

PubMed DOI Target Context # Activities
36274272 10.1016/j.ejmech.2022.114849 HepG2 21
36274272 10.1016/j.ejmech.2022.114849 ADMET 13
36274272 10.1016/j.ejmech.2022.114849 Nuclear receptor subfamily 4immunitygroup A member 1 8
36274272 10.1016/j.ejmech.2022.114849 HeLa 2
36274272 10.1016/j.ejmech.2022.114849 L02 2
36274272 10.1016/j.ejmech.2022.114849 Unchecked 2
36274272 10.1016/j.ejmech.2022.114849 Huh-7 1
36274272 10.1016/j.ejmech.2022.114849 SMMC-7721 1
36274272 10.1016/j.ejmech.2022.114849 MDA-MB-231 1
36274272 10.1016/j.ejmech.2022.114849 A549 1
36274272 10.1016/j.ejmech.2022.114849 Retinoic acid receptor RXR-alpha 1
36274272 10.1016/j.ejmech.2022.114849 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine