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Compound Detail

CHEMBL1235110

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Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1235110
Phase Preclinical
Structure Type MOL
InChI Key NZNTWOVDIXCHHS-LSDHHAIUSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.31
ALogP
6
HBA
4
HBD
119.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H24N6O
MW 340.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.23

Activity Summary

IC50 13 meas. best 8.4
EC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 8.4 8.325 4.0 4
Mitogen-activated protein kinase; ERK1/ERK2
CHEMBL1907606
 IC50 7.8 7.8 15.8 1
Platelet glycoprotein VI
CHEMBL3308912
 IC50 7.51 7.0233 31.0 3
Unchecked
CHEMBL612545
 IC50 6.46 6.03 350.0 2
B cell
CHEMBL5314312
 IC50 6.2 6.2 631.0 1
Tyrosine-protein kinase SYK
CHEMBL2599
 EC50 5.6 5.6 2500.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.5 5.5 3162.3 1
Aurora kinase B
CHEMBL2185
 IC50 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 4.0 nM 8.4 Inhibition of SYK 22257213
Tyrosine-protein kinase SYK IC50 = 4.0 nM 8.4 Inhibition Assay: SYK tyrosine phosphorylation activity is measured using the LA... -
Tyrosine-protein kinase SYK IC50 = 5.0 nM 8.3 Inhibition of SYK in human mast cell cultures assessed as reduction in Anti-IgG-... 22257213
Tyrosine-protein kinase SYK IC50 = 6.31 nM 8.2 Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation... 21903390
Mitogen-activated protein kinase; ERK1/ERK2 IC50 = 15.85 nM 7.8 Inhibition of Erk1/2 phosphorylation expressed in ramos cells after 30 mins by M... 21903390
Platelet glycoprotein VI IC50 = 31.0 nM 7.51 Modulation of GP6 in human platelets assessed as reduction in convulxin-induced ... 32463237
Platelet glycoprotein VI IC50 = 48.0 nM 7.32 Modulation of GP6 in human platelets assessed as reduction in convulxin-induced ... 32463237
Unchecked IC50 = 350.0 nM 6.46 Modulation of GP6 in porcine platelet-rich plasma assessed as reduction in convu... 32463237
Platelet glycoprotein VI IC50 = 570.0 nM 6.24 Modulation of GP6 in human platelets reduction in collagen-induced platelet aggr... 32463237
B cell IC50 = 630.96 nM 6.2 Immunomodulatory activity in human primary B cells assessed as induction of CD69... 21903390
Tyrosine-protein kinase SYK EC50 = 2500.0 nM 5.6 Inhibition of SYK in human platelet-rich plasma assessed as reduction in convulx... 22257213
Unchecked IC50 = 2500.0 nM 5.6 Modulation of GP6/FcRgamma in human platelet-rich plasma assessed as reduction i... 32463237
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3162.28 nM 5.5 Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide... 21903390
Aurora kinase B IC50 = 3981.07 nM 5.4 Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosph... 21903390

Literature References

PubMed DOI Target Context # Activities
22257213 10.1021/jm201271b Tyrosine-protein kinase SYK 3
32463237 10.1021/acs.jmedchem.0c00262 Platelet glycoprotein VI 3
32463237 10.1021/acs.jmedchem.0c00262 Unchecked 2
21903390 10.1016/j.bmcl.2011.07.082 Albumin 1
21903390 10.1016/j.bmcl.2011.07.082 No relevant target 1
21903390 10.1016/j.bmcl.2011.07.082 Tyrosine-protein kinase SYK 1
21903390 10.1016/j.bmcl.2011.07.082 Aurora kinase B 1
21903390 10.1016/j.bmcl.2011.07.082 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21903390 10.1016/j.bmcl.2011.07.082 Mitogen-activated protein kinase; ERK1/ERK2 1
21903390 10.1016/j.bmcl.2011.07.082 B cell 1
22257213 10.1021/jm201271b Mus musculus 1

Data from ChEMBL 36 via Core Engine