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Compound Detail

CHEMBL3262624

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N[C@H]1COCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262624
Phase Preclinical
Structure Type MOL
InChI Key VPFQXVNSENBLHV-LSDHHAIUSA-N
8
Targets
14
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.68
ALogP
6
HBA
5
HBD
120.8
PSA (Ų)
0.37
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 C21H22N6O2
MW 390.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.25

Activity Summary

IC50 14 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.7 7.7 20.0 1
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 7.66 7.0933 22.0 6
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 6.47 6.47 340.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.17 6.17 680.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 5.92 5.92 1195.0 1
Bone marrow cell
CHEMBL4296515
 IC50 5.45 5.45 3514.0 1
ADMET
CHEMBL612558
 IC50 5.45 5.45 3515.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.6 4.6 24900.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 142.0 mL.min-1.kg-1 Rattus norvegicus
F 7.0 % Rattus norvegicus
T1/2 0.8333 hr Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 20.0 nM 7.7 Inhibition of Flt3 (unknown origin) 24726806
Tyrosine-protein kinase SYK IC50 = 22.0 nM 7.66 Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product format... 24726806
Tyrosine-protein kinase SYK IC50 = 22.0 nM 7.66 Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as subs... 25633741
Tyrosine-protein kinase SYK IC50 = 55.0 nM 7.26 Inhibition of Syk in anti IgM-stimulated human Ramos cells assessed as BLNK phos... 24726806
Tyrosine-protein kinase SYK IC50 = 55.0 nM 7.26 Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho... 25633741
Tyrosine-protein kinase ZAP-70 IC50 = 340.0 nM 6.47 Inhibition of ZAP70 (unknown origin) 24726806
Tyrosine-protein kinase SYK IC50 = 433.0 nM 6.36 Inhibition of Syk in human whole blood assessed as inhibition of P-SLP76 in CD14... 24726806
Tyrosine-protein kinase SYK IC50 = 433.0 nM 6.36 Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes assessed as phos... 25633741
Tyrosine-protein kinase JAK2 IC50 = 680.0 nM 6.17 Inhibition of JAK2 (unknown origin) 24726806
Tyrosine-protein kinase Lyn IC50 = 1195.0 nM 5.92 Inhibition of Lyn (unknown origin) 24726806
Bone marrow cell IC50 = 3514.0 nM 5.45 Inhibition of IL3 dependent proliferation in C57/B16 mouse bone marrow cells usi... 24726806
ADMET IC50 = 3515.0 nM 5.45 Cytotoxicity against C57BL/6 mouse bone marrow cells assessed as growth inhibiti... 25633741
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24900.0 nM 4.6 Inhibition of human ERG by Q-patch assay 24726806
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24900.0 nM 4.6 Inhibition of human ERG expressed in CHO cells by automated Qpatch clamp assay 25633741

Literature References

PubMed DOI Target Context # Activities
24726806 10.1016/j.bmcl.2014.03.075 Rattus norvegicus 7
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase SYK 3
25633741 10.1021/jm5018863 Tyrosine-protein kinase SYK 3
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase Lyn 1
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase ZAP-70 1
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase JAK2 1
24726806 10.1016/j.bmcl.2014.03.075 Bone marrow cell 1
24726806 10.1016/j.bmcl.2014.03.075 Voltage-gated inwardly rectifying potassium channel KCNH2 1
24726806 10.1016/j.bmcl.2014.03.075 Liver microsome 1
24726806 10.1016/j.bmcl.2014.03.075 Receptor-type tyrosine-protein kinase FLT3 1
25633741 10.1021/jm5018863 Voltage-gated inwardly rectifying potassium channel KCNH2 1
25633741 10.1021/jm5018863 ADMET 1

Data from ChEMBL 36 via Core Engine