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Compound Detail

CHEMBL3414584

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NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1-c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414584
Phase Preclinical
Structure Type MOL
InChI Key YACNMLLIRLXUQZ-GXTWGEPZSA-N
3
Targets
7
Activities
1
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.41
ALogP
5
HBA
4
HBD
122.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N6O
MW 350.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.61

Activity Summary

IC50 7 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 9.3 8.6975 0.5 4
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.52 7.52 30.0 2
Blood
CHEMBL613416
 IC50 6.89 6.89 130.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 255.0 mL.min-1.kg-1 Rattus norvegicus
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
CL 255.0 mL.min-1.kg-1 Rattus norvegicus
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
F 19.0 % Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 0.5 nM 9.3 Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed... 25625541
Tyrosine-protein kinase SYK IC50 = 0.5 nM 9.3 Inhibition of GST-tagged full length human SYK (1 to 635 end residues) expressed... 27994755
Tyrosine-protein kinase SYK IC50 = 0.5 nM 9.3 Homogeneous Time-Resolved Fluorescence (HTRF) Assay: A recombinant GST-hSYK fusi... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 30.0 nM 7.52 Inhibition of LRRK2 (unknown origin) 25625541
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 30.0 nM 7.52 Inhibition of GST-tagged recombinant human LRRK2 (970 to 2527 residues) expresse... 27994755
Tyrosine-protein kinase SYK IC50 = 130.0 nM 6.89 Inhibition of Syk in anti-IgE-activated human basophils assessed as CysLT releas... 25625541
Blood IC50 = 130.0 nM 6.89 Inhibition of CysLT release from IgE/human IL3 activated basophils in human whol... 27994755

Literature References

PubMed DOI Target Context # Activities
27994755 10.1021/acsmedchemlett.6b00353 ADMET 4
25625541 10.1021/jm5018169 Rattus norvegicus 3
25625541 10.1021/jm5018169 Tyrosine-protein kinase SYK 2
25625541 10.1021/jm5018169 Calf thymus DNA 1
25625541 10.1021/jm5018169 Salmonella typhimurium 1
25625541 10.1021/jm5018169 Unchecked 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 Salmonella typhimurium 1
27994755 10.1021/acsmedchemlett.6b00353 NON-PROTEIN TARGET 1
27994755 10.1021/acsmedchemlett.6b00353 Leucine-rich repeat serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine