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Compound Detail

CHEMBL3622956

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Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622956
Phase Preclinical
Structure Type MOL
InChI Key XHZDAKAAKUZJHY-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

437.9
MW (Da)
3.34
ALogP
8
HBA
2
HBD
84.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN7O
MW 437.94
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

IC50 12 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 10.52 8.985 0.0 4
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.17 7.17 67.8 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.11 7.11 78.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.72 6.72 191.9 2
Aurora kinase B
CHEMBL2185
 IC50 5.77 5.77 1711.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.62 4.62 24200.0 1
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 4.27 4.27 53850.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3233.0 ng.hr.mL-1 Rattus norvegicus
AUC 2093.0 ng.hr.mL-1 Canis lupus familiaris
AUC 1941.0 ng.hr.mL-1 Canis lupus familiaris
CL 26.0 mL.min-1.kg-1 Rattus norvegicus
CL 40.4 mL.min-1.kg-1 Canis lupus familiaris
CL 49.0 mL.min-1.g-1 Homo sapiens
F 28.4 % Rattus norvegicus
F 46.4 % Canis lupus familiaris
Fu 0.004 - Homo sapiens
T1/2 3.6 hr Rattus norvegicus
T1/2 4.6 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 0.03 nM 10.52 Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia ... 32717371
Tyrosine-protein kinase SYK IC50 = 1.0 nM 9.0 Inhibition of purified full-length human SYK pre-incubated for 30 mins at room t... 26384287
Tyrosine-protein kinase SYK IC50 = 1.0 nM 9.0 Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10... -
Tyrosine-protein kinase SYK IC50 = 38.0 nM 7.42 Inhibition of SYK-mediated TNFalpha production in human IgG-stimulated human THP... 26384287
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 67.8 nM 7.17 Inhibition of human RET pre-incubated for 30 mins at room temperature before sub... 26384287
Tyrosine-protein kinase JAK3 IC50 = 78.12 nM 7.11 Inhibition of JAK3 (unknown origin) pre-incubated for 30 mins at room temperatur... 26384287
Vascular endothelial growth factor receptor 2 IC50 = 191.9 nM 6.72 Inhibition of KDR (unknown origin) pre-incubated for 30 mins at room temperature... 26384287
Vascular endothelial growth factor receptor 2 IC50 = 192.0 nM 6.72 Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10... -
Aurora kinase B IC50 = 1711.0 nM 5.77 Inhibition of Aurora B kinase (unknown origin) pre-incubated for 30 mins at room... 26384287
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24200.0 nM 4.62 Inhibition of human ERG by manual patch clamp assay 26384287
Tyrosine-protein kinase ZAP-70 IC50 = 53850.0 nM 4.27 Inhibition of purified full-length human ZAP70 pre-incubated for 30 mins at room... 26384287

Literature References

PubMed DOI Target Context # Activities
26384287 10.1016/j.bmcl.2015.09.011 Salmonella typhimurium 16
26384287 10.1016/j.bmcl.2015.09.011 Canis familiaris 6
26384287 10.1016/j.bmcl.2015.09.011 Proto-oncogene tyrosine-protein kinase receptor Ret 5
26384287 10.1016/j.bmcl.2015.09.011 Rattus norvegicus 5
26384287 10.1016/j.bmcl.2015.09.011 Epidermal growth factor receptor 4
26384287 10.1016/j.bmcl.2015.09.011 Tyrosine-protein kinase SYK 4
26384287 10.1016/j.bmcl.2015.09.011 Escherichia coli 4
26384287 10.1016/j.bmcl.2015.09.011 Receptor-type tyrosine-protein kinase FLT3 2
32717371 10.1016/j.bmcl.2020.127433 ADMET 2
26384287 10.1016/j.bmcl.2015.09.011 Tyrosine-protein kinase ABL1 2
26384287 10.1016/j.bmcl.2015.09.011 Mus musculus 2
26384287 10.1016/j.bmcl.2015.09.011 Mitogen-activated protein kinase kinase kinase 9 2
26384287 10.1016/j.bmcl.2015.09.011 Proto-oncogene tyrosine-protein kinase Src 2
26384287 10.1016/j.bmcl.2015.09.011 Caco-2 2
26384287 10.1016/j.bmcl.2015.09.011 Serine/threonine-protein kinase PLK3 2
26384287 10.1016/j.bmcl.2015.09.011 ADMET 1
26384287 10.1016/j.bmcl.2015.09.011 Plasma 1
26384287 10.1016/j.bmcl.2015.09.011 Vascular endothelial growth factor receptor 2 1
26384287 10.1016/j.bmcl.2015.09.011 Aurora kinase B 1
26384287 10.1016/j.bmcl.2015.09.011 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine