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Compound Detail

CHEMBL3770993

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CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770993
Phase Preclinical
Structure Type MOL
InChI Key ILXAWHFQWWTBNG-KRWDZBQOSA-N
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
2.24
ALogP
8
HBA
1
HBD
104.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N7O2
MW 407.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

Ki 5 meas. best 10.8
EC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 10.8 10.66 0.0 2
Unchecked
CHEMBL612545
 Ki 10.8 10.8 0.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 9.38 9.38 0.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 9.38 9.38 0.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.0 7.41 10.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 33.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.016 nM 10.8 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.016 nM 10.8 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.03 nM 10.52 Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by... 26741947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 0.417 nM 9.38 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 0.417 nM 9.38 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
NON-PROTEIN TARGET EC50 = 10.0 nM 8.0 Antiproliferative activity against human MCF7-neo/Her2 cells after 3 days by lum... 26741947
NON-PROTEIN TARGET EC50 = 150.0 nM 6.82 Antiproliferative activity against human PC3 cells after 4 days by luminescence ... 26741947

Literature References

PubMed DOI Target Context # Activities
26741947 10.1021/acs.jmedchem.5b01483 Unchecked 3
26741947 10.1021/acs.jmedchem.5b01483 NON-PROTEIN TARGET 2
26741947 10.1021/acs.jmedchem.5b01483 Rattus norvegicus 1
26741947 10.1021/acs.jmedchem.5b01483 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine