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Compound Detail

CHEMBL5193786

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Cn1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193786
Phase Preclinical
Structure Type MOL
InChI Key LIEUQFMVFKJKHX-UHFFFAOYSA-N
10
Targets
14
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

381.2
MW (Da)
3.68
ALogP
4
HBA
2
HBD
79.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11Cl2FN4O2
MW 381.19
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.05

Activity Summary

Kd 10 meas. best 8.92
IC50 4 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 Kd 8.92 8.92 1.2 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 Kd 8.89 8.89 1.3 1
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 Kd 8.55 8.55 2.8 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 7.34 7.34 46.0 1
Serine/threonine-protein kinase DCLK1
CHEMBL5683
 Kd 7.21 7.21 61.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 7.11 6.765 77.0 4
Mitogen-activated protein kinase 7
CHEMBL5332
 Kd 6.75 6.75 180.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Kd 6.66 6.66 220.0 1
Aurora kinase A
CHEMBL4722
 Kd 6.54 6.54 290.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 Kd 6.42 6.42 380.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 6.38 6.38 420.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.0 mL.min-1.kg-1 Mus musculus
CL 14.0 mL.min-1.kg-1 Mus musculus
F 42.0 % Mus musculus
T1/2 1.333 hr Mus musculus
Vd 0.6 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 Kd = 1.2 nM 8.92 Binding affinity to human partial length ABL1 by Kinomescan assay 35468293
Tyrosine-protein kinase JAK3 Kd = 1.3 nM 8.89 Binding affinity to wild type human partial length JAK3 (I781 to S1124 residues)... 35468293
Dual specificity mitogen-activated protein kinase kinase 5 Kd = 2.8 nM 8.55 Binding affinity to wild type human partial length MEK5 (L98 to P448 residues) e... 35468293
Macrophage colony-stimulating factor 1 receptor Kd = 46.0 nM 7.34 Binding affinity to wild-type human partial length CSF1R (I564 to S939 residues)... 35468293
Serine/threonine-protein kinase DCLK1 Kd = 61.0 nM 7.21 Binding affinity to wild-type human partial length DCLK1 (L270 to A662 residues)... 35468293
Mitogen-activated protein kinase 7 IC50 = 77.0 nM 7.11 Inhibition of ERK5 (1 to 492 residues) in HEK293 cells assessed as paradoxical a... 35468293
Mitogen-activated protein kinase 7 IC50 = 79.0 nM 7.1 Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrat... 35468293
Mitogen-activated protein kinase 7 IC50 = 141.0 nM 6.85 Inhibition of ERK5 phosphorylation in human HeLa cells incubated for 1 hr by Wes... 35468293
Mitogen-activated protein kinase 7 Kd = 180.0 nM 6.75 Binding affinity to wild-type human partial length MAPK7 (M1 to A409 residues) e... 35468293
Leucine-rich repeat serine/threonine-protein kinase 2 Kd = 220.0 nM 6.66 Binding affinity to wild-type human partial length LRRK2 (H970 to E2527 residues... 35468293
Aurora kinase A Kd = 290.0 nM 6.54 Binding affinity to wild-type human partial length AURKA (E122 to K401 residues)... 35468293
Fibroblast growth factor receptor 1 Kd = 380.0 nM 6.42 Binding affinity to wild-type human partial length FGFR1 (P357 to V669 residues)... 35468293
Mast/stem cell growth factor receptor Kit Kd = 420.0 nM 6.38 Binding affinity to human partial length KIT (I571 to D952 residues) expressed i... 35468293
Mitogen-activated protein kinase 7 IC50 = 1000.0 nM 6.0 Inhibition of full-length ERK5 in HEK293 cells assessed as paradoxical activatio... 35468293

Literature References

PubMed DOI Target Context # Activities
35468293 10.1021/acs.jmedchem.1c01756 ADMET 7
35468293 10.1021/acs.jmedchem.1c01756 Mitogen-activated protein kinase 7 6
35468293 10.1021/acs.jmedchem.1c01756 MDA-MB-231 1
35468293 10.1021/acs.jmedchem.1c01756 Tyrosine-protein kinase JAK3 1
35468293 10.1021/acs.jmedchem.1c01756 HEK293 1
35468293 10.1021/acs.jmedchem.1c01756 Dual specificity mitogen-activated protein kinase kinase 5 1
35468293 10.1021/acs.jmedchem.1c01756 Tyrosine-protein kinase ABL1 1
35468293 10.1021/acs.jmedchem.1c01756 Mast/stem cell growth factor receptor Kit 1
35468293 10.1021/acs.jmedchem.1c01756 Fibroblast growth factor receptor 1 1
35468293 10.1021/acs.jmedchem.1c01756 Aurora kinase A 1
35468293 10.1021/acs.jmedchem.1c01756 Leucine-rich repeat serine/threonine-protein kinase 2 1
35468293 10.1021/acs.jmedchem.1c01756 Serine/threonine-protein kinase DCLK1 1
35468293 10.1021/acs.jmedchem.1c01756 Macrophage colony-stimulating factor 1 receptor 1
35468293 10.1021/acs.jmedchem.1c01756 Bromodomain-containing protein 4 1
35468293 10.1021/acs.jmedchem.1c01756 Mitogen-activated protein kinase 10 1
35468293 10.1021/acs.jmedchem.1c01756 Mitogen-activated protein kinase 9 1
35468293 10.1021/acs.jmedchem.1c01756 Mitogen-activated protein kinase 8 1
35468293 10.1021/acs.jmedchem.1c01756 Mitogen-activated protein kinase 1 1
35468293 10.1021/acs.jmedchem.1c01756 Mitogen-activated protein kinase 3 1
35468293 10.1021/acs.jmedchem.1c01756 Unchecked 1

Data from ChEMBL 36 via Core Engine