Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5413288

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN(CC)CCCNC(=O)c1cc2cc(Nc3nccc(-c4sc(NC)nc4C)n3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413288
Phase Preclinical
Structure Type MOL
InChI Key HBLFYECMSPRSTI-UHFFFAOYSA-N
13
Targets
16
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
4.64
ALogP
8
HBA
4
HBD
110.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N8OS
MW 492.65
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.71

Activity Summary

IC50 14 meas. best 6.42
Kd 2 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 7.04 6.925 91.0 2
HCC1806
CHEMBL1075457
 IC50 6.42 6.42 380.0 1
MDA-MB-231
CHEMBL400
 IC50 6.4 6.4 400.0 1
MCF7
CHEMBL387
 IC50 6.14 6.14 720.0 1
T47D
CHEMBL614361
 IC50 5.98 5.59 1050.0 2
HeLa
CHEMBL399
 IC50 5.7 5.37 1990.0 2
BT-549
CHEMBL614072
 IC50 5.67 5.67 2120.0 1
HCT-116
CHEMBL394
 IC50 5.01 5.01 9840.0 1
SW-620
CHEMBL612262
 IC50 4.74 4.74 18090.0 1
Bel-7402
CHEMBL614279
 IC50 4.42 4.42 38330.0 1
HT-29
CHEMBL384
 IC50 4.33 4.33 47160.0 1
MCF-10A
CHEMBL614321
 IC50 4.32 4.32 48010.0 1
HepG2
CHEMBL395
 IC50 4.27 4.27 53720.0 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 = 91.0 nM 7.04 Binding affinity to His-tagged Nur77 ligand binding domain (unknown origin) by s... 37983615
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 154.0 nM 6.81 Binding affinity to wild type Nur77 ligand binding domain (unknown origin) asses... 37983615
HCC1806 IC50 = 380.0 nM 6.42 Antiproliferative activity against human HCC1806 cells assessed as inhibition of... 37983615
MDA-MB-231 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 37983615
MCF7 IC50 = 720.0 nM 6.14 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37983615
T47D IC50 = 1050.0 nM 5.98 Antiproliferative activity against human T47D cells assessed as inhibition of ce... 37983615
HeLa IC50 = 1990.0 nM 5.7 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37983615
BT-549 IC50 = 2120.0 nM 5.67 Antiproliferative activity against human BT-549 cells assessed as inhibition of ... 37983615
T47D IC50 = 6340.0 nM 5.2 Antiproliferative activity against human T47D cells transfected with Nur77 siRNA... 37983615
HeLa IC50 = 9150.0 nM 5.04 Antiproliferative activity against human HeLa cells transfected with Nur77 siRNA... 37983615
HCT-116 IC50 = 9840.0 nM 5.01 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37983615
SW-620 IC50 = 18090.0 nM 4.74 Antiproliferative activity against human SW620 cells assessed as inhibition of c... 37983615
Bel-7402 IC50 = 38330.0 nM 4.42 Antiproliferative activity against human Bel-7402 cells assessed as inhibition o... 37983615
HT-29 IC50 = 47160.0 nM 4.33 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 37983615
MCF-10A IC50 = 48010.0 nM 4.32 Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth m... 37983615
HepG2 IC50 = 53720.0 nM 4.27 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 37983615

Literature References

PubMed DOI Target Context # Activities
37983615 10.1021/acs.jmedchem.3c01336 MDA-MB-231 41
37983615 10.1021/acs.jmedchem.3c01336 ADMET 13
37983615 10.1021/acs.jmedchem.3c01336 Nuclear receptor subfamily 4immunitygroup A member 1 10
37983615 10.1021/acs.jmedchem.3c01336 T47D 2
37983615 10.1021/acs.jmedchem.3c01336 HeLa 2
37983615 10.1021/acs.jmedchem.3c01336 MCF-10A 1
37983615 10.1021/acs.jmedchem.3c01336 HCC1806 1
37983615 10.1021/acs.jmedchem.3c01336 BT-549 1
37983615 10.1021/acs.jmedchem.3c01336 MCF7 1
37983615 10.1021/acs.jmedchem.3c01336 SW-620 1
37983615 10.1021/acs.jmedchem.3c01336 HT-29 1
37983615 10.1021/acs.jmedchem.3c01336 HCT-116 1
37983615 10.1021/acs.jmedchem.3c01336 HepG2 1
37983615 10.1021/acs.jmedchem.3c01336 Bel-7402 1
37983615 10.1021/acs.jmedchem.3c01336 Retinoic acid receptor RXR-alpha 1
37983615 10.1021/acs.jmedchem.3c01336 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine