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Compound Detail

CHEMBL5597266

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N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597266
Phase Preclinical
Structure Type MOL
InChI Key PACHKDZLOQGLDD-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

634.1
MW (Da)
6.35
ALogP
10
HBA
4
HBD
155.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H32ClN9O2
MW 634.14
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.50

Activity Summary

IC50 10 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.05 7.05 88.4 1
CESS
CHEMBL2366361
 IC50 6.92 6.92 120.0 1
MV4-11
CHEMBL613835
 IC50 6.8 6.8 160.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.77 6.77 168.9 1
Unchecked
CHEMBL612545
 IC50 6.11 6.11 781.8 1
KG-1
CHEMBL612264
 IC50 6.01 6.01 970.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.95 5.95 1118.0 1
PC-9
CHEMBL614102
 IC50 5.91 5.91 1220.0 1
Rec1
CHEMBL4483266
 IC50 5.86 5.86 1370.0 1
HT-29
CHEMBL384
 IC50 5.71 5.71 1940.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 926.0 ng.hr.mL-1 Mus musculus
AUC 26.5 ng.hr.mL-1 Mus musculus
AUC 776.0 ng.hr.mL-1 Mus musculus
AUC 914.0 ng.hr.mL-1 Mus musculus
AUC 27.1 ng.hr.mL-1 Mus musculus
AUC 778.0 ng.hr.mL-1 Mus musculus
CL 107.0 mL.min-1.kg-1 Mus musculus
F 120.0 % Mus musculus
F 1.7 % Mus musculus
MRT 3.37 hr Mus musculus
MRT 1.8 hr Mus musculus
MRT 0.47 hr Mus musculus
T1/2 3.64 hr Mus musculus
T1/2 2.14 hr Mus musculus
T1/2 0.97 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 88.4 nM 7.05 Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 39178382
CESS IC50 = 120.0 nM 6.92 Antiproliferative activity against human CESS cells incubated for 72 hrs by cell... 39178382
MV4-11 IC50 = 160.0 nM 6.8 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by ce... 39178382
Histone deacetylase 1 IC50 = 168.9 nM 6.77 Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
Unchecked IC50 = 781.8 nM 6.11 Cytotoxicity against human PBMC cells incubated for 3 days by celltiter-glo lumi... 39178382
KG-1 IC50 = 970.0 nM 6.01 Antiproliferative activity against human KG-1 cells incubated for 72 hrs by cell... 39178382
Histone deacetylase 3 IC50 = 1118.0 nM 5.95 Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
PC-9 IC50 = 1220.0 nM 5.91 Antiproliferative activity against human PC-9 cells incubated for 72 hrs by cell... 39178382
Rec1 IC50 = 1370.0 nM 5.86 Antiproliferative activity against human REC1 cells incubated for 72 hrs by cell... 39178382
HT-29 IC50 = 1940.0 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 MV4-11 26
39178382 10.1021/acs.jmedchem.4c00837 ADMET 18
39178382 10.1021/acs.jmedchem.4c00837 Cyclin-dependent kinase 2 3
39178382 10.1021/acs.jmedchem.4c00837 Serine/threonine-protein kinase 17B 2
39178382 10.1021/acs.jmedchem.4c00837 Interleukin-1 receptor-associated kinase 4 2
39178382 10.1021/acs.jmedchem.4c00837 Epidermal growth factor receptor 2
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 4 2
39178382 10.1021/acs.jmedchem.4c00837 Tyrosine-protein kinase BTK 2
39178382 10.1021/acs.jmedchem.4c00837 Aurora kinase A 2
39178382 10.1021/acs.jmedchem.4c00837 Cyclin-dependent kinase 9 2
39178382 10.1021/acs.jmedchem.4c00837 Serine/threonine-protein kinase pim-1 2
39178382 10.1021/acs.jmedchem.4c00837 Tyrosine-protein kinase JAK3 2
39178382 10.1021/acs.jmedchem.4c00837 Serine/threonine-protein kinase Chk1 2
39178382 10.1021/acs.jmedchem.4c00837 Ribosomal protein S6 kinase beta-1 2
39178382 10.1021/acs.jmedchem.4c00837 Receptor-type tyrosine-protein kinase FLT3 2
39178382 10.1021/acs.jmedchem.4c00837 KG-1 1
39178382 10.1021/acs.jmedchem.4c00837 A549 1
39178382 10.1021/acs.jmedchem.4c00837 HT-29 1
39178382 10.1021/acs.jmedchem.4c00837 PC-9 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine