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Compound Detail

CHEMBL5598168

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CCCCNNC(=O)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCC5(C#N)CCOCC5)n4)c(Cl)cn3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598168
Phase Preclinical
Structure Type MOL
InChI Key QTEGSROUXYZYDG-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

614.1
MW (Da)
5.55
ALogP
10
HBA
4
HBD
141.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36ClN9O2
MW 614.15
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.50

Activity Summary

IC50 9 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.87 6.87 136.6 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.64 6.64 230.0 1
MV4-11
CHEMBL613835
 IC50 6.36 6.36 440.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.25 6.25 557.7 1
CESS
CHEMBL2366361
 IC50 6.23 6.23 590.0 1
PC-9
CHEMBL614102
 IC50 6.0 6.0 1010.0 1
Rec1
CHEMBL4483266
 IC50 5.68 5.68 2090.0 1
HT-29
CHEMBL384
 IC50 5.61 5.61 2460.0 1
KG-1
CHEMBL612264
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 136.6 nM 6.87 Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 39178382
Histone deacetylase 3 IC50 = 230.0 nM 6.64 Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
MV4-11 IC50 = 440.0 nM 6.36 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by ce... 39178382
Histone deacetylase 1 IC50 = 557.7 nM 6.25 Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
CESS IC50 = 590.0 nM 6.23 Antiproliferative activity against human CESS cells incubated for 72 hrs by cell... 39178382
PC-9 IC50 = 1010.0 nM 6.0 Antiproliferative activity against human PC-9 cells incubated for 72 hrs by cell... 39178382
Rec1 IC50 = 2090.0 nM 5.68 Antiproliferative activity against human REC1 cells incubated for 72 hrs by cell... 39178382
HT-29 IC50 = 2460.0 nM 5.61 Antiproliferative activity against human HT-29 cells incubated for 72 hrs by cel... 39178382
KG-1 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human KG-1 cells incubated for 72 hrs by cell... 39178382

Literature References

PubMed DOI Target Context # Activities
39178382 10.1021/acs.jmedchem.4c00837 MV4-11 13
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 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