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Compound Detail

CHEMBL3889977

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C=CC(=O)NC1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3889977
Phase Preclinical
Structure Type MOL
InChI Key MMNDBWXSYKZKAE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

561.7
MW (Da)
3.34
ALogP
8
HBA
2
HBD
127.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N7O4S
MW 561.67
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma
CHEMBL1163120
 IC50 7.7 7.7 20.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.7 7.305 20.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.92 6.92 120.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.46 6.455 350.0 2
Aurora kinase B
CHEMBL2185
 IC50 6.2 6.2 630.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 20.0 nM 7.7 Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma 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 gamma isoform IC50 = 120.0 nM 6.92 Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 122.0 nM 6.91 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Aurora kinase A IC50 = 350.0 nM 6.46 Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali... 27774127
Aurora kinase A IC50 = 355.0 nM 6.45 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Aurora kinase B IC50 = 630.0 nM 6.2 Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia... 27774127
Aurora kinase B IC50 = 631.0 nM 6.2 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