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Compound Detail

CHEMBL3950648

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Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950648
Phase Preclinical
Structure Type MOL
InChI Key VHNNKJCKILGDNA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.53
ALogP
7
HBA
2
HBD
121.5
PSA (Ų)
0.66
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 C20H20N6O3S
MW 424.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase B
CHEMBL2185
 IC50 8.4 8.39 4.0 2
Aurora kinase A
CHEMBL4722
 IC50 7.8 7.8 16.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.7 7.61 20.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.7 7.7 20.0 1
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma
CHEMBL1163120
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase B IC50 = 4.0 nM 8.4 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Aurora kinase B IC50 = 4.2 nM 8.38 Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia... 27774127
Aurora kinase A IC50 = 16.0 nM 7.8 Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali... 27774127
Aurora kinase A IC50 = 16.0 nM 7.8 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 = 20.0 nM 7.7 Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 20.0 nM 7.7 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 = 30.0 nM 7.52 Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma IC50 = 30.0 nM 7.52 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