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Compound Detail

CHEMBL5598116

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CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598116
Phase Preclinical
Structure Type MOL
InChI Key NBGFLVXOCJHUCJ-UHFFFAOYSA-N
16
Targets
19
Activities
1
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

502.0
MW (Da)
4.08
ALogP
9
HBA
3
HBD
114.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24ClN9O
MW 501.98
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -2.14

Activity Summary

IC50 19 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 7.83 7.83 14.7 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.52 7.52 30.4 1
MV4-11
CHEMBL613835
 IC50 7.52 7.52 30.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.28 7.28 52.4 1
BaF3
CHEMBL614524
 IC50 6.88 6.6925 130.9 4
PC-9
CHEMBL614102
 IC50 6.72 6.72 190.0 1
Rec1
CHEMBL4483266
 IC50 6.57 6.57 270.0 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 IC50 6.43 6.43 371.0 1
Unchecked
CHEMBL612545
 IC50 6.42 6.42 384.3 1
KG-1
CHEMBL612264
 IC50 6.33 6.33 470.0 1
CESS
CHEMBL2366361
 IC50 6.22 6.22 600.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.01 6.01 973.0 1
HT-29
CHEMBL384
 IC50 5.94 5.94 1140.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.85 5.85 1423.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.62 5.62 2378.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 5.04 5.04 9130.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 414.0 ng.hr.mL-1 Mus musculus
AUC 15.5 ng.hr.mL-1 Mus musculus
AUC 1090.0 ng.hr.mL-1 Mus musculus
AUC 416.0 ng.hr.mL-1 Mus musculus
AUC 22.6 ng.hr.mL-1 Mus musculus
AUC 1090.0 ng.hr.mL-1 Mus musculus
CL 76.7 mL.min-1.kg-1 Mus musculus
F 38.0 % Mus musculus
F 1.0 % Mus musculus
MRT 0.5 hr Mus musculus
MRT 0.8 hr Mus musculus
MRT 0.09 hr Mus musculus
T1/2 0.23 hr Mus musculus
T1/2 0.53 hr Mus musculus
T1/2 0.19 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 14.7 nM 7.83 Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
MV4-11 IC50 = 30.0 nM 7.52 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by ce... 39178382
Receptor-type tyrosine-protein kinase FLT3 IC50 = 30.4 nM 7.52 Inhibition of FLT3 (unknown origin) 39178382
Histone deacetylase 1 IC50 = 52.4 nM 7.28 Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
BaF3 IC50 = 130.87 nM 6.88 Antiproliferative activity against mouse BaF3 cells harboring FLT3 D835V mutant ... 39178382
BaF3 IC50 = 139.03 nM 6.86 Antiproliferative activity against mouse BaF3 cells harboring FLT3 ITD/D835Y dou... 39178382
PC-9 IC50 = 190.0 nM 6.72 Antiproliferative activity against human PC-9 cells incubated for 72 hrs by cell... 39178382
Rec1 IC50 = 270.0 nM 6.57 Antiproliferative activity against human REC1 cells incubated for 72 hrs by cell... 39178382
BaF3 IC50 = 286.23 nM 6.54 Antiproliferative activity against mouse BaF3 cells harboring FLT3 F691L mutant ... 39178382
BaF3 IC50 = 326.25 nM 6.49 Antiproliferative activity against mouse BaF3 cells harboring FLT3 ITD mutant as... 39178382
Ribosomal protein S6 kinase beta-1 IC50 = 371.0 nM 6.43 Inhibition of P70S6K (unknown origin) 39178382
Unchecked IC50 = 384.27 nM 6.42 Cytotoxicity against human PBMC cells incubated for 3 days by celltiter-glo lumi... 39178382
KG-1 IC50 = 470.0 nM 6.33 Antiproliferative activity against human KG-1 cells incubated for 72 hrs by cell... 39178382
CESS IC50 = 600.0 nM 6.22 Antiproliferative activity against human CESS cells incubated for 72 hrs by cell... 39178382
Cyclin-dependent kinase 7 IC50 = 973.0 nM 6.01 Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 39178382
HT-29 IC50 = 1140.0 nM 5.94 Antiproliferative activity against human HT-29 cells incubated for 72 hrs by cel... 39178382
Cyclin-dependent kinase 9 IC50 = 1423.0 nM 5.85 Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 39178382
Tyrosine-protein kinase JAK3 IC50 = 2378.0 nM 5.62 Inhibition of JAK3 (unknown origin) 39178382
Tyrosine-protein kinase BTK IC50 = 9130.0 nM 5.04 Inhibition of BTK (unknown origin) 39178382

Literature References

PubMed DOI Target Context # Activities
39178382 10.1021/acs.jmedchem.4c00837 MV4-11 29
39178382 10.1021/acs.jmedchem.4c00837 ADMET 16
39178382 10.1021/acs.jmedchem.4c00837 BaF3 4
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 Serine/threonine-protein kinase pim-1 2
39178382 10.1021/acs.jmedchem.4c00837 Aurora kinase A 2
39178382 10.1021/acs.jmedchem.4c00837 Tyrosine-protein kinase BTK 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 Receptor-type tyrosine-protein kinase FLT3 2
39178382 10.1021/acs.jmedchem.4c00837 Ribosomal protein S6 kinase beta-1 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 Cyclin-dependent kinase 7 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine