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Compound Detail

CHEMBL3326006

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CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326006
Phase Preclinical
Structure Type MOL
InChI Key MJSHVHLADKXCML-RQNOJGIXSA-N
13
Targets
32
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.7
MW (Da)
4.53
ALogP
7
HBA
2
HBD
69.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C28H40N6O
MW 476.67
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.85

Activity Summary

IC50 32 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.46 8.8775 0.3 4
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 9.34 8.48 0.5 6
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.78 8.78 1.7 2
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 8.78 7.87 1.6 4
697
CHEMBL2366253
 IC50 8.57 8.57 2.7 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.36 8.36 4.4 2
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 8.24 8.24 5.8 2
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 IC50 8.23 7.5067 5.8 3
STE20-like serine/threonine-protein kinase
CHEMBL4202
 IC50 8.21 8.21 6.1 2
NUAK family SNF1-like kinase 1
CHEMBL5784
 IC50 8.1 8.1 8.0 2
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.09 8.09 8.2 2
MOLM-14
CHEMBL3706570
 IC50 7.85 7.85 14.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 6.44 6.44 364.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4385.36 ng.hr.mL-1 Mus musculus
AUC 4385.36 ng.hr.mL-1 Mus musculus
CL 9.2 mL.min-1.kg-1 Mus musculus
Cmax 1600.0 nM Mus musculus
Cmax 4100.0 nM Mus musculus
F 100.0 % Mus musculus
T1/2 3.8 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.35 nM 9.46 Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 en... 30347155
Tyrosine-protein kinase Mer IC50 = 0.46 nM 9.34 Inhibition of N-terminal GST-tagged human MERTK cytoplasmic domain (528 to 999 e... 30347155
Tyrosine-protein kinase Mer IC50 = 0.74 nM 9.13 Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay 25068800
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.8 nM 9.1 Inhibition of Flt3 (unknown origin) by Off-chip Mobility Shift Assay 25068800
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.8 nM 9.1 Inhibition of FLT3-ITD mutant (unknown origin) 32659083
High affinity nerve growth factor receptor IC50 = 1.67 nM 8.78 Inhibition of TRKA (unknown origin) by Off-chip Mobility Shift Assay 25068800
High affinity nerve growth factor receptor IC50 = 1.67 nM 8.78 Inhibition of N-terminal GST-tagged human TRKA cytoplasmic domain (436 to 790 en... 30347155
Tyrosine-protein kinase receptor UFO IC50 = 1.65 nM 8.78 Inhibition of N-terminal GST-tagged human AXL cytoplasmic domain (464 to 885 end... 30347155
Tyrosine-protein kinase Mer IC50 = 2.7 nM 8.57 Inhibition of Mer phosphorylation in human 697 cells preincubated for 1 hr by de... 25068800
Tyrosine-protein kinase Mer IC50 = 2.7 nM 8.57 Inhibition of EGFR extracellular/transmembrane domain-tagged Mer intracellular d... 25068800
697 IC50 = 2.7 nM 8.57 Cytotoxicity activity against human 697 cells assessed as reduction cell viabili... 32659083
NT-3 growth factor receptor IC50 = 4.38 nM 8.36 Inhibition of TRKC (unknown origin) by Off-chip Mobility Shift Assay 25068800
NT-3 growth factor receptor IC50 = 4.38 nM 8.36 Inhibition of N-terminal GST-tagged human TRKC cytoplasmic domain (456 to 825 en... 30347155
Serine/threonine-protein kinase SIK2 IC50 = 5.75 nM 8.24 Inhibition of QIK (unknown origin) by Off-chip Mobility Shift Assay 25068800
Serine/threonine-protein kinase SIK2 IC50 = 5.75 nM 8.24 Inhibition of N-terminal GST-tagged full length human QIK (1 to 926 end residues... 30347155
Tyrosine-protein kinase Mer IC50 = 5.8 nM 8.24 Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrat... 38913493
Tyrosine-protein kinase receptor TYRO3 IC50 = 5.83 nM 8.23 Inhibition of N-terminal GST-tagged human TYRO3 cytoplasmic domain (453 to 890 e... 30347155
STE20-like serine/threonine-protein kinase IC50 = 6.14 nM 8.21 Inhibition of SLK (unknown origin) by Off-chip Mobility Shift Assay 25068800
STE20-like serine/threonine-protein kinase IC50 = 6.14 nM 8.21 Inhibition of N-terminal GST-tagged full length human SLK (1 to 1152 end residue... 30347155
NUAK family SNF1-like kinase 1 IC50 = 7.97 nM 8.1 Inhibition of Nuak1 (unknown origin) by Off-chip Mobility Shift Assay 25068800

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 13
25068800 10.1021/jm500749d Mus musculus 9
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5303304 U2OS 6
25068800 10.1021/jm500749d Tyrosine-protein kinase Mer 5
25068800 10.1021/jm500749d Receptor-type tyrosine-protein kinase FLT3 3
30347155 10.1021/acs.jmedchem.8b01229 Tyrosine-protein kinase Mer 3
25068800 10.1021/jm500749d Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
38913493 10.1021/acs.jmedchem.4c00400 MDA-MB-231 2
25068800 10.1021/jm500749d Plasma 2
38913493 10.1021/acs.jmedchem.4c00400 Tyrosine-protein kinase Mer 2
25068800 10.1021/jm500749d Tyrosine-protein kinase receptor TYRO3 2
25068800 10.1021/jm500749d Tyrosine-protein kinase receptor UFO 2
25068800 10.1021/jm500749d Hepatocyte growth factor receptor 1
25068800 10.1021/jm500749d Mast/stem cell growth factor receptor Kit 1
25068800 10.1021/jm500749d STE20-like serine/threonine-protein kinase 1
25068800 10.1021/jm500749d Serine/threonine-protein kinase SIK2 1
30347155 10.1021/acs.jmedchem.8b01229 Mast/stem cell growth factor receptor Kit 1

Data from ChEMBL 36 via Core Engine