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Compound Detail

CHEMBL3415610

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COc1cccc2[nH]c(-c3nc(N[C@@H]4CCOC[C@@H]4N)cnc3C(N)=O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415610
Phase Preclinical
Structure Type MOL
InChI Key HVQAATXUCFUOMV-WCQYABFASA-N
4
Targets
9
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
1.26
ALogP
7
HBA
4
HBD
141.2
PSA (Ų)
0.52
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 C19H22N6O3
MW 382.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.30

Activity Summary

IC50 9 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 9.15 8.665 0.7 4
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.48 7.48 33.0 2
Blood
CHEMBL613416
 IC50 7.21 7.21 62.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.66 4.66 22000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 100.0 mL.min-1.kg-1 Rattus norvegicus
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
CL 100.0 mL.min-1.kg-1 Rattus norvegicus
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
F 29.0 % Rattus norvegicus
F 29.0 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 0.7 nM 9.15 Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed... 25625541
Tyrosine-protein kinase SYK IC50 = 0.7 nM 9.15 Inhibition of GST-tagged full length human SYK (1 to 635 end residues) expressed... 27994755
Tyrosine-protein kinase SYK IC50 = 0.7 nM 9.15 Homogeneous Time-Resolved Fluorescence (HTRF) Assay: A recombinant GST-hSYK fusi... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 33.0 nM 7.48 Inhibition of LRRK2 (unknown origin) 25625541
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 33.0 nM 7.48 Inhibition of GST-tagged recombinant human LRRK2 (970 to 2527 residues) expresse... 27994755
Tyrosine-protein kinase SYK IC50 = 62.0 nM 7.21 Inhibition of Syk in anti-IgE-activated human basophils assessed as CysLT releas... 25625541
Blood IC50 = 62.0 nM 7.21 Inhibition of CysLT release from IgE/human IL3 activated basophils in human whol... 27994755
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 22000.0 nM 4.66 Inhibition of ERG channel expressed in human embryonic kidney cells assessed as ... 25625541
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 22000.0 nM 4.66 Inhibition of human ERG 27994755

Literature References

PubMed DOI Target Context # Activities
25625541 10.1021/jm5018169 Rattus norvegicus 4
27994755 10.1021/acsmedchemlett.6b00353 ADMET 4
25625541 10.1021/jm5018169 Tyrosine-protein kinase SYK 2
25625541 10.1021/jm5018169 Voltage-gated inwardly rectifying potassium channel KCNH2 1
25625541 10.1021/jm5018169 Calf thymus DNA 1
25625541 10.1021/jm5018169 Leucine-rich repeat serine/threonine-protein kinase 2 1
27994755 10.1021/acsmedchemlett.6b00353 Blood 1
27994755 10.1021/acsmedchemlett.6b00353 Tyrosine-protein kinase SYK 1
27994755 10.1021/acsmedchemlett.6b00353 Leucine-rich repeat serine/threonine-protein kinase 2 1
27994755 10.1021/acsmedchemlett.6b00353 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27994755 10.1021/acsmedchemlett.6b00353 NON-PROTEIN TARGET 1
27994755 10.1021/acsmedchemlett.6b00353 Salmonella typhimurium 1

Data from ChEMBL 36 via Core Engine