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Compound Detail

CHEMBL3942643

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CCC(=O)N1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3942643
Phase Preclinical
Structure Type MOL
InChI Key NIWBUWMZKOEJTN-UHFFFAOYSA-N
9
Targets
19
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

549.7
MW (Da)
3.13
ALogP
8
HBA
1
HBD
119.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N7O4S
MW 549.66
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.63

Activity Summary

IC50 19 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.77 8.365 1.7 2
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma
CHEMBL1163120
 IC50 8.7 8.7 2.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.96 7.96 11.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.16 7.16 70.0 2
Aurora kinase A
CHEMBL4722
 IC50 6.96 6.96 110.0 2
Aurora kinase B
CHEMBL2185
 IC50 6.93 6.925 117.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.21 6.21 610.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.21 5.935 610.0 6
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.73 4.73 18800.0 1

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 = 1.7 nM 8.77 Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma IC50 = 2.0 nM 8.7 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 = 11.0 nM 7.96 Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 11.0 nM 7.96 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 70.0 nM 7.16 Inhibition of human PI3Kalpha (R108 to N1068 residues) expressed in mammalian ex... 27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 70.0 nM 7.16 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Aurora kinase A IC50 = 110.0 nM 6.96 Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali... 27774127
Aurora kinase A IC50 = 110.0 nM 6.96 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Aurora kinase B IC50 = 117.0 nM 6.93 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
Aurora kinase B IC50 = 120.0 nM 6.92 Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia... 27774127
NON-PROTEIN TARGET IC50 = 610.0 nM 6.21 Antiproliferative activity against human MOLM14 cells after 3 days by CellTiter-... 27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 610.0 nM 6.21 Inhibition of human PI3Kbeta (P118 to S1070 residues) expressed in mammalian exp... 27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 610.0 nM 6.21 In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a... -
NON-PROTEIN TARGET IC50 = 720.0 nM 6.14 Antiproliferative activity against human Loucy cells after 3 days by CellTiter-G... 27774127
NON-PROTEIN TARGET IC50 = 960.0 nM 6.02 Antiproliferative activity against human MV4-11 cells after 3 days by CellTiter-... 27774127
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Antiproliferative activity against human MOLT4 cells after 3 days by CellTiter-G... 27774127
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiproliferative activity against human Jurkat cells after 3 days by CellTiter-... 27774127
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Antiproliferative activity against patient-derived IgM-stimulated CLL cells afte... 27774127
Bromodomain-containing protein 4 IC50 = 18800.0 nM 4.73 Inhibition of BRD4 bromodomain 1 (unknown origin) by Alphascreen assay 27774127

Literature References

PubMed DOI Target Context # Activities
27774127 10.1021/acsmedchemlett.6b00209 NON-PROTEIN TARGET 7
27774127 10.1021/acsmedchemlett.6b00209 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 4
27774127 10.1021/acsmedchemlett.6b00209 Unchecked 4
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 beta isoform 1
27774127 10.1021/acsmedchemlett.6b00209 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27774127 10.1021/acsmedchemlett.6b00209 Bromodomain-containing protein 4 1
27774127 10.1021/acsmedchemlett.6b00209 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine