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Compound Detail

CHEMBL4864729

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CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864729
Phase Preclinical
Structure Type MOL
InChI Key MMVLETOTGHDVPQ-UHFFFAOYSA-N
9
Targets
17
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

526.1
MW (Da)
5.37
ALogP
8
HBA
3
HBD
104.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28ClN7O2S
MW 526.07
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.99

Activity Summary

IC50 15 meas. best 9.68
EC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NT-3 growth factor receptor
CHEMBL5608
 IC50 9.68 9.68 0.2 2
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 8.75 8.75 1.8 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.65 8.04 2.2 2
MOLM-13
CHEMBL3706572
 EC50 8.3 8.3 5.0 1
MV4-11
CHEMBL613835
 EC50 8.3 8.3 5.0 1
Aurora kinase A
CHEMBL4722
 IC50 8.25 7.9475 5.6 4
Aurora kinase B
CHEMBL2185
 IC50 7.89 7.89 13.0 3
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.72 7.72 19.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NT-3 growth factor receptor IC50 = 0.21 nM 9.68 Inhibition of TRKC (unknown origin) 34303872
NT-3 growth factor receptor IC50 = 0.21 nM 9.68 Inhibition of TRKC (unknown origin) by TR-FRET assay 37413881
BDNF/NT-3 growth factors receptor IC50 = 1.78 nM 8.75 Inhibition of TRKB (unknown origin) 34303872
BDNF/NT-3 growth factors receptor IC50 = 1.78 nM 8.75 Inhibition of TRKB (unknown origin) by TR-FRET assay 37413881
High affinity nerve growth factor receptor IC50 = 2.23 nM 8.65 Inhibition of TRKA (unknown origin) by Ambit kinase assay 37413881
MV4-11 EC50 = 5.0 nM 8.3 Cytotoxicity against human MV4-11 cells assessed as cell growth inhibition incub... 33243532
MOLM-13 EC50 = 5.0 nM 8.3 Cytotoxicity against human MOLM-13 cells assessed as cell growth inhibition incu... 33243532
Aurora kinase A IC50 = 5.6 nM 8.25 Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed... 34303872
Aurora kinase A IC50 = 6.0 nM 8.22 Inhibition of AurA (unknown origin) 37413881
Aurora kinase B IC50 = 13.0 nM 7.89 Inhibition of human recombinant full length GST-AURKB using tetra(-LRRASLG) pept... 34606263
Aurora kinase B IC50 = 13.0 nM 7.89 Inhibition of recombinant full length His-tagged human AURB expressed in baculov... 34303872
Aurora kinase B IC50 = 13.0 nM 7.89 Inhibition of AurB (unknown origin) 37413881
Macrophage colony-stimulating factor 1 receptor IC50 = 19.0 nM 7.72 Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in S... 34606263
Receptor-type tyrosine-protein kinase FLT3 IC50 = 19.0 nM 7.72 Inhibition of GST-tagged FLT-3 (unknown origin) (Tyr567-Ser993 residues) express... 33243532
Aurora kinase A IC50 = 22.0 nM 7.66 Inhibition of recombinant GST-AURKA (residues Ser123 to Ser401) (unknown origin)... 34606263
Aurora kinase A IC50 = 22.0 nM 7.66 Inhibition of recombinant GST Aurora A kinase (unknown origin) expressed in Sf9 ... 33243532
High affinity nerve growth factor receptor IC50 = 36.8 nM 7.43 Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed... 34303872

Literature References

PubMed DOI Target Context # Activities
34303872 10.1016/j.ejmech.2021.113673 High affinity nerve growth factor receptor 3
34606263 10.1021/acs.jmedchem.1c01006 Aurora kinase A 2
34606263 10.1021/acs.jmedchem.1c01006 Aurora kinase B 2
37413881 10.1016/j.ejmech.2023.115618 Aurora kinase B 1
34606263 10.1021/acs.jmedchem.1c01006 Macrophage colony-stimulating factor 1 receptor 1
37413881 10.1016/j.ejmech.2023.115618 Aurora kinase A 1
37413881 10.1016/j.ejmech.2023.115618 NT-3 growth factor receptor 1
37413881 10.1016/j.ejmech.2023.115618 High affinity nerve growth factor receptor 1
37413881 10.1016/j.ejmech.2023.115618 BDNF/NT-3 growth factors receptor 1
33243532 10.1016/j.ejmech.2020.113016 MV4-11 1
33243532 10.1016/j.ejmech.2020.113016 MOLM-13 1
33243532 10.1016/j.ejmech.2020.113016 Aurora kinase A 1
33243532 10.1016/j.ejmech.2020.113016 Receptor-type tyrosine-protein kinase FLT3 1
34303872 10.1016/j.ejmech.2021.113673 Aurora kinase B 1
34303872 10.1016/j.ejmech.2021.113673 NT-3 growth factor receptor 1
34303872 10.1016/j.ejmech.2021.113673 BDNF/NT-3 growth factors receptor 1
34303872 10.1016/j.ejmech.2021.113673 KM12 1
34303872 10.1016/j.ejmech.2021.113673 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine