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Compound Detail

CHEMBL3926951

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C=CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3926951
Phase Preclinical
Structure Type MOL
InChI Key HTVKDECMTMXAPH-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

569.6
MW (Da)
4.81
ALogP
8
HBA
3
HBD
136.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27N7O4S
MW 569.65
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.31 7.31 49.0 2
Aurora kinase B
CHEMBL2185
 IC50 7.1 7.1 80.0 2
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma
CHEMBL1163120
 IC50 7.02 7.02 96.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.02 6.765 96.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 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 = 49.0 nM 7.31 Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali... 27774127
Aurora kinase A IC50 = 49.0 nM 7.31 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Aurora kinase B IC50 = 80.0 nM 7.1 Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia... 27774127
Aurora kinase B IC50 = 80.0 nM 7.1 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 = 96.0 nM 7.02 Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma IC50 = 96.0 nM 7.02 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 = 310.0 nM 6.51 Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 306.0 nM 6.51 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -

Literature References

PubMed DOI Target Context # Activities
27774127 10.1021/acsmedchemlett.6b00209 Aurora kinase A 1
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

Data from ChEMBL 36 via Core Engine