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Compound Detail

CHEMBL1673047

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CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673047
Phase Preclinical
Structure Type MOL
InChI Key CRFHZXHUGPCWJA-UHFFFAOYSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
2.23
ALogP
7
HBA
2
HBD
121.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6O3S
MW 410.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.30

Activity Summary

IC50 13 meas. best 8.32
EC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 8.32 8.32 4.8 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.15 7.655 7.0 2
Aurora kinase B
CHEMBL2185
 IC50 7.89 7.885 13.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.84 7.575 14.5 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.82 7.82 15.0 1
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma
CHEMBL1163120
 IC50 7.31 7.31 49.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 6.77 6.64 171.0 2
Serine/threonine-protein kinase DCLK1
CHEMBL5683
 IC50 6.73 6.73 187.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 EC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 4.8 nM 8.32 Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali... 27774127
Aurora kinase A IC50 = 4.8 nM 8.32 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 7.0 nM 8.15 Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r... 32530623
Aurora kinase B IC50 = 13.0 nM 7.89 Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia... 27774127
Aurora kinase B IC50 = 13.3 nM 7.88 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 14.5 nM 7.84 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 15.0 nM 7.82 Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 49.0 nM 7.31 Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma IC50 = 49.0 nM 7.31 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 70.0 nM 7.16 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate i... 24239623
Mitogen-activated protein kinase 7 IC50 = 171.0 nM 6.77 Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infecte... 24239623
Serine/threonine-protein kinase DCLK1 IC50 = 187.0 nM 6.73 Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid... 32530623
Mitogen-activated protein kinase 7 EC50 = 310.0 nM 6.51 Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preinc... 24239623
Mitogen-activated protein kinase 7 IC50 = 310.0 nM 6.51 Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PA... 21412406

Literature References

PubMed DOI Target Context # Activities
21412406 10.1021/ml100304b Mitogen-activated protein kinase 7 2
24239623 10.1016/j.ejmech.2013.10.052 Mitogen-activated protein kinase 7 2
27774127 10.1021/acsmedchemlett.6b00209 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27774127 10.1021/acsmedchemlett.6b00209 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27774127 10.1021/acsmedchemlett.6b00209 Aurora kinase B 1
27774127 10.1021/acsmedchemlett.6b00209 Aurora kinase A 1
32530623 10.1021/acs.jmedchem.0c00596 Serine/threonine-protein kinase DCLK1 1
32530623 10.1021/acs.jmedchem.0c00596 Mitogen-activated protein kinase 7 1
32530623 10.1021/acs.jmedchem.0c00596 Leucine-rich repeat serine/threonine-protein kinase 2 1
24239623 10.1016/j.ejmech.2013.10.052 Leucine-rich repeat serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine