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

CHEMBL5596602

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
CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccc(-c6ccccc6)cn45)n3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596602
Phase Preclinical
Structure Type MOL
InChI Key HWLVWBSFCUDEEE-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

578.1
MW (Da)
5.74
ALogP
9
HBA
3
HBD
114.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28ClN9O
MW 578.08
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness -1.76

Activity Summary

IC50 9 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 7.23 7.23 59.4 1
Histone deacetylase 1
CHEMBL325
 IC50 6.96 6.96 108.3 1
MV4-11
CHEMBL613835
 IC50 6.57 6.57 270.0 1
PC-9
CHEMBL614102
 IC50 6.16 6.16 690.0 1
Rec1
CHEMBL4483266
 IC50 6.11 6.11 780.0 1
CESS
CHEMBL2366361
 IC50 5.91 5.91 1220.0 1
KG-1
CHEMBL612264
 IC50 5.91 5.91 1240.0 1
ZR-75-1
CHEMBL614393
 IC50 5.83 5.83 1490.0 1
HT-29
CHEMBL384
 IC50 5.71 5.71 1960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 59.4 nM 7.23 Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
Histone deacetylase 1 IC50 = 108.3 nM 6.96 Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
MV4-11 IC50 = 270.0 nM 6.57 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by ce... 39178382
PC-9 IC50 = 690.0 nM 6.16 Antiproliferative activity against human PC-9 cells incubated for 72 hrs by cell... 39178382
Rec1 IC50 = 780.0 nM 6.11 Antiproliferative activity against human REC1 cells incubated for 72 hrs by cell... 39178382
CESS IC50 = 1220.0 nM 5.91 Antiproliferative activity against human CESS cells incubated for 72 hrs by cell... 39178382
KG-1 IC50 = 1240.0 nM 5.91 Antiproliferative activity against human KG-1 cells incubated for 72 hrs by cell... 39178382
ZR-75-1 IC50 = 1490.0 nM 5.83 Antiproliferative activity against human ZR-75-1 cells incubated for 72 hrs by c... 39178382
HT-29 IC50 = 1960.0 nM 5.71 Antiproliferative activity against human HT-29 cells incubated for 72 hrs by cel... 39178382

Literature References

PubMed DOI Target Context # Activities
39178382 10.1021/acs.jmedchem.4c00837 Cyclin-dependent kinase 9 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 1 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 3 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 6 1
39178382 10.1021/acs.jmedchem.4c00837 Cyclin-dependent kinase 2 1
39178382 10.1021/acs.jmedchem.4c00837 Cyclin-dependent kinase 7 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 4 1
39178382 10.1021/acs.jmedchem.4c00837 MV4-11 1
39178382 10.1021/acs.jmedchem.4c00837 CESS 1
39178382 10.1021/acs.jmedchem.4c00837 Rec1 1
39178382 10.1021/acs.jmedchem.4c00837 KG-1 1
39178382 10.1021/acs.jmedchem.4c00837 PC-9 1
39178382 10.1021/acs.jmedchem.4c00837 HT-29 1
39178382 10.1021/acs.jmedchem.4c00837 A549 1
39178382 10.1021/acs.jmedchem.4c00837 ZR-75-1 1

Data from ChEMBL 36 via Core Engine