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Compound Detail

CHEMBL4098896

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COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(C#N)c4)c3F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098896
Phase Preclinical
Structure Type MOL
InChI Key NZJCXRPMZJGVCC-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
3.32
ALogP
6
HBA
2
HBD
120.8
PSA (Ų)
0.45
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 C22H13F2N5O3S
MW 465.44
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.01

Activity Summary

Kd 10 meas. best 8.57
IC50 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 Kd 8.57 8.57 2.7 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 IC50 8.48 8.48 3.3 1
Tyrosine-protein kinase FRK
CHEMBL4223
 Kd 7.66 7.66 22.0 1
Serine/threonine-protein kinase SIK1
CHEMBL6082
 Kd 7.35 7.35 45.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 Kd 7.3 7.3 50.0 1
Aurora kinase B
CHEMBL2185
 Kd 7.19 7.19 64.0 1
Tyrosine-protein kinase Srms
CHEMBL5703
 Kd 7.19 7.19 64.0 1
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 Kd 7.06 7.06 88.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 6.75 6.59 180.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 253794.0 ng.hr.mL-1 Rattus norvegicus
F 20.0 % Rattus norvegicus
T1/2 34.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 20 Kd = 2.7 nM 8.57 Binding affinity to partial length human ZAK expressed in Escherichia coli BL21 ... 28586211
Mitogen-activated protein kinase kinase kinase 20 IC50 = 3.3 nM 8.48 Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed ... 28586211
Tyrosine-protein kinase FRK Kd = 22.0 nM 7.66 Binding affinity to partial length human FRK expressed in Escherichia coli BL21 ... 28586211
Serine/threonine-protein kinase SIK1 Kd = 45.0 nM 7.35 Binding affinity to partial length human SIK expressed in Escherichia coli BL21 ... 28586211
Serine/threonine-protein kinase B-raf Kd = 50.0 nM 7.3 Binding affinity to partial length human BRAF V600E mutant expressed in HEK293 c... 28586211
Aurora kinase B Kd = 64.0 nM 7.19 Binding affinity to partial length human AURKB expressed in HEK293 cells by acti... 28586211
Tyrosine-protein kinase Srms Kd = 64.0 nM 7.19 Binding affinity to partial length human SRMS expressed in HEK293 cells by activ... 28586211
Dual specificity mitogen-activated protein kinase kinase 5 Kd = 88.0 nM 7.06 Binding affinity to partial length human MEK5 expressed in HEK293 cells by activ... 28586211
Mast/stem cell growth factor receptor Kit Kd = 180.0 nM 6.75 Binding affinity to partial length human KIT V559D mutant expressed in Escherich... 28586211
Mast/stem cell growth factor receptor Kit Kd = 210.0 nM 6.68 Binding affinity to partial length human KIT L576P mutant expressed in Escherich... 28586211
Mast/stem cell growth factor receptor Kit Kd = 460.0 nM 6.34 Binding affinity to partial length human KIT expressed in Escherichia coli BL21 ... 28586211

Literature References

PubMed DOI Target Context # Activities
28586211 10.1021/acs.jmedchem.7b00572 Rattus norvegicus 12
28586211 10.1021/acs.jmedchem.7b00572 Mast/stem cell growth factor receptor Kit 6
28586211 10.1021/acs.jmedchem.7b00572 Serine/threonine-protein kinase B-raf 5
28586211 10.1021/acs.jmedchem.7b00572 Mitogen-activated protein kinase kinase kinase 20 3
28586211 10.1021/acs.jmedchem.7b00572 Unchecked 3
28586211 10.1021/acs.jmedchem.7b00572 Aurora kinase B 2
28586211 10.1021/acs.jmedchem.7b00572 Tyrosine-protein kinase FRK 2
28586211 10.1021/acs.jmedchem.7b00572 Dual specificity mitogen-activated protein kinase kinase 5 2
28586211 10.1021/acs.jmedchem.7b00572 Serine/threonine-protein kinase SIK1 2
28586211 10.1021/acs.jmedchem.7b00572 Tyrosine-protein kinase Srms 2
28586211 10.1021/acs.jmedchem.7b00572 Plasma 1

Data from ChEMBL 36 via Core Engine