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Compound Detail

CHEMBL3715238

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Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3715238
Phase Preclinical
Structure Type MOL
InChI Key IRPVABHDSJVBNZ-QWHZDKJVSA-N
12
Targets
15
Activities
4
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
3.00
ALogP
6
HBA
1
HBD
69.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24F3N5O
MW 419.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.64

Activity Summary

IC50 9 meas. best 6.84
Kd 3 meas. best 8.29
Ki 2 meas. best 9.77
EC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 9.77 9.085 0.2 2
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Kd 8.29 8.29 5.1 1
Unchecked
CHEMBL612545
 Kd 7.89 7.89 13.0 1
Mitogen-activated protein kinase kinase kinase 13
CHEMBL1163124
 Kd 6.92 6.92 120.0 1
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 IC50 6.84 6.84 144.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.62 6.62 238.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.42 6.42 383.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 6.35 6.35 448.0 1
Mitogen-activated protein kinase kinase kinase 12
CHEMBL4295854
 EC50 6.34 6.34 457.0 1
Ephrin type-A receptor 7
CHEMBL4602
 IC50 6.18 6.18 665.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 5.91 5.91 1220.0 1
Myotonin-protein kinase
CHEMBL5320
 IC50 5.86 5.86 1380.0 1
Mitogen-activated protein kinase kinase kinase 9
CHEMBL2872
 IC50 5.46 5.46 3500.0 1
Mitogen-activated protein kinase kinase kinase 10
CHEMBL2873
 IC50 5.29 5.29 5150.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 31.0 mL.min-1.kg-1 Rattus norvegicus
CL 342.0 mL.min-1.kg-1 Rattus norvegicus
CL 9.3 mL.min-1.kg-1 Mus musculus
CL 113.0 mL.min-1.kg-1 Mus musculus
F 63.0 % Rattus norvegicus
F 93.0 % Mus musculus
F 99.0 % Mus musculus
F 73.0 % Mus musculus
T1/2 3.4 hr Rattus norvegicus
T1/2 3.7 hr Mus musculus
Vd 7.3 L.kg-1 Rattus norvegicus
Vd 2.7 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 12 Ki = 0.17 nM 9.77 Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... -
Mitogen-activated protein kinase kinase kinase 12 Ki = 4.0 nM 8.4 Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residu... 28929759
Mitogen-activated protein kinase kinase kinase 12 Kd = 5.1 nM 8.29 Binding affinity to full length wild type human DLK (M1 to P859 residues) expres... 28929759
Unchecked Kd = 13.0 nM 7.89 Binding affinity to full length human DLK (1 to 859 residues)/NFkappaB DNA bindi... 37436942
Mitogen-activated protein kinase kinase kinase 13 Kd = 120.0 nM 6.92 Binding affinity to full length wild type human LZK (M1 to W966 residues) expres... 28929759
Mitogen-activated protein kinase kinase kinase 12 IC50 = 144.0 nM 6.84 Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assess... 28929759
Receptor-type tyrosine-protein kinase FLT3 IC50 = 238.0 nM 6.62 Inhibition of recombinant His-tagged human FLT3 cytoplasmic domain expressed in ... 28929759
High affinity nerve growth factor receptor IC50 = 383.0 nM 6.42 Inhibition of recombinant His-tagged human TrkA cytoplasmic domain (441 to 796 r... 28929759
Tyrosine-protein kinase receptor UFO IC50 = 448.0 nM 6.35 Inhibition of recombinant His-tagged human AXL (473 to end residues) cytoplasmic... 28929759
Mitogen-activated protein kinase kinase kinase 12 EC50 = 457.0 nM 6.34 Inhibition of DLK in CD-1 mouse DRG neuron assessed as axonal protection pre-inc... 28929759
Ephrin type-A receptor 7 IC50 = 665.0 nM 6.18 Inhibition of recombinant GST-tagged human EphA7 cytoplasmic domain expressed in... 28929759
Macrophage colony-stimulating factor 1 receptor IC50 = 1220.0 nM 5.91 Inhibition of recombinant His-tagged human CSF1R cytoplasmic domain (538 to 910 ... 28929759
Myotonin-protein kinase IC50 = 1380.0 nM 5.86 Inhibition of full length recombinant human DMPK expressed in baculovirus expres... 28929759
Mitogen-activated protein kinase kinase kinase 9 IC50 = 3500.0 nM 5.46 Inhibition of recombinant human GST-tagged MLK1 expressed in baculovirus express... 28929759
Mitogen-activated protein kinase kinase kinase 10 IC50 = 5150.0 nM 5.29 Inhibition of recombinant human full length GST-tagged MLK2 expressed in baculov... 28929759

Literature References

PubMed DOI Target Context # Activities
28929759 10.1021/acs.jmedchem.7b00843 Unchecked 10
28929759 10.1021/acs.jmedchem.7b00843 Mus musculus 7
28929759 10.1021/acs.jmedchem.7b00843 ADMET 6
28929759 10.1021/acs.jmedchem.7b00843 Mitogen-activated protein kinase kinase kinase 12 5
28929759 10.1021/acs.jmedchem.7b00843 Rattus norvegicus 5
28929759 10.1021/acs.jmedchem.7b00843 Voltage-gated inwardly rectifying potassium channel KCNH2 3
28929759 10.1021/acs.jmedchem.7b00843 Tyrosine-protein kinase receptor UFO 2
28929759 10.1021/acs.jmedchem.7b00843 Mitogen-activated protein kinase 10 2
28929759 10.1021/acs.jmedchem.7b00843 Epidermal growth factor receptor 2
28929759 10.1021/acs.jmedchem.7b00843 Macrophage colony-stimulating factor 1 receptor 2
28929759 10.1021/acs.jmedchem.7b00843 Mitogen-activated protein kinase 9 2
28929759 10.1021/acs.jmedchem.7b00843 Receptor-type tyrosine-protein kinase FLT3 2
28929759 10.1021/acs.jmedchem.7b00843 High affinity nerve growth factor receptor 2
28929759 10.1021/acs.jmedchem.7b00843 Myotonin-protein kinase 2
28929759 10.1021/acs.jmedchem.7b00843 Ephrin type-A receptor 7 2
28929759 10.1021/acs.jmedchem.7b00843 Mitogen-activated protein kinase kinase kinase 10 2
28929759 10.1021/acs.jmedchem.7b00843 Mitogen-activated protein kinase kinase kinase 9 2
28929759 10.1021/acs.jmedchem.7b00843 Mitogen-activated protein kinase 8 2
28929759 10.1021/acs.jmedchem.7b00843 Epithelial discoidin domain-containing receptor 1 1
28929759 10.1021/acs.jmedchem.7b00843 DNA-dependent protein kinase catalytic subunit 1

Data from ChEMBL 36 via Core Engine