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Compound Detail

CHEMBL2177736

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NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177736
Phase Preclinical
Structure Type MOL
InChI Key TXGKRVFSSHPBAJ-JKSUJKDBSA-N
16
Targets
45
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
1.58
ALogP
9
HBA
4
HBD
149.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C19H23N9O
MW 393.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.41

Activity Summary

IC50 45 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 9.0 6.8659 1.0 22
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 7.22 6.71 60.0 3
Mitogen-activated protein kinase kinase kinase 9
CHEMBL2872
 IC50 7.22 7.22 60.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 7.09 7.09 81.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 7.05 7.05 90.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 6.91 6.91 123.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.86 6.86 139.0 2
Serine/threonine-protein kinase PAK 5
CHEMBL4524
 IC50 6.78 6.78 166.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.7 6.66 199.0 2
Ramos
CHEMBL614629
 IC50 6.65 6.65 223.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.61 6.61 244.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.52 6.52 300.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.76 5.76 1750.0 1
Bone marrow cell
CHEMBL4296515
 IC50 5.23 5.23 5853.0 1
ADMET
CHEMBL612558
 IC50 5.23 5.23 5853.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.07 5.045 8600.0 4

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.014 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 1.0 nM 9.0 Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid re... 23151054
Tyrosine-protein kinase SYK IC50 = 1.0 nM 9.0 Millipore Kinase Panel Assay: Employing the Milipore panel of purified kinases E... -
Tyrosine-protein kinase SYK IC50 = 1.0 nM 9.0 Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) u... 23350847
Tyrosine-protein kinase SYK IC50 = 5.5 nM 8.26 In Vitro Assay: Potency of candidate molecules for inhibiting syk tyrosine phosp... -
Tyrosine-protein kinase SYK IC50 = 6.0 nM 8.22 Inhibition Assay: SYK tyrosine phosphorylation activity is measured using the LA... -
Tyrosine-protein kinase SYK IC50 = 13.0 nM 7.89 Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product format... 24726806
Tyrosine-protein kinase SYK IC50 = 13.0 nM 7.89 Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as subs... 25633741
Tyrosine-protein kinase SYK IC50 = 13.0 nM 7.89 Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as subs... 26320624
Tyrosine-protein kinase ZAP-70 IC50 = 60.0 nM 7.22 Inhibition of ZAP70 (unknown origin) 24726806
Mitogen-activated protein kinase kinase kinase 9 IC50 = 60.0 nM 7.22 Millipore Kinase Panel Assay: Employing the Milipore panel of purified kinases E... -
Tyrosine-protein kinase ZAP-70 IC50 = 68.0 nM 7.17 Inhibition of human ZAP70 25633741
Tyrosine-protein kinase Fgr IC50 = 81.0 nM 7.09 Millipore Kinase Panel Assay: Employing the Milipore panel of purified kinases E... -
Protein kinase C alpha type IC50 = 90.0 nM 7.05 Inhibition of human PKCalpha 25633741
Tyrosine-protein kinase Yes IC50 = 123.0 nM 6.91 Millipore Kinase Panel Assay: Employing the Milipore panel of purified kinases E... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 139.0 nM 6.86 Millipore Kinase Panel Assay: Employing the Milipore panel of purified kinases E... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 139.0 nM 6.86 Millipore Kinase Panel Assay: Employing the Milipore panel of purified kinases E... -
Serine/threonine-protein kinase PAK 5 IC50 = 166.0 nM 6.78 Millipore Kinase Panel Assay: Employing the Milipore panel of purified kinases E... -
Tyrosine-protein kinase SYK IC50 = 178.0 nM 6.75 Inhibition of Syk in anti IgM-stimulated human Ramos cells assessed as BLNK phos... 24726806
Tyrosine-protein kinase SYK IC50 = 178.0 nM 6.75 Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho... 26320624
Tyrosine-protein kinase SYK IC50 = 178.0 nM 6.75 Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho... 25633741

Literature References

PubMed DOI Target Context # Activities
26254279 10.18632/oncotarget.4214 Tyrosine-protein kinase SYK 9
25633741 10.1021/jm5018863 Voltage-gated inwardly rectifying potassium channel KCNH2 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23350847 10.1021/jm301720p Tyrosine-protein kinase SYK 3
25633741 10.1021/jm5018863 Tyrosine-protein kinase SYK 3
- 10.6019/CHEMBL3301361 ADMET 3
26320624 10.1016/j.bmcl.2015.08.037 Tyrosine-protein kinase SYK 3
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase SYK 3
23350847 10.1021/jm301720p Unchecked 3
23350847 10.1021/jm301720p Liver microsomes 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
25633741 10.1021/jm5018863 Tyrosine-protein kinase ZAP-70 2
- 10.6019/CHEMBL5724709 HEK-293T 2
23350847 10.1021/jm301720p No relevant target 1
23350847 10.1021/jm301720p Voltage-gated inwardly rectifying potassium channel KCNH2 1
23151054 10.1021/jm301367c Tyrosine-protein kinase SYK 1

Data from ChEMBL 36 via Core Engine