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Compound Detail

CHEMBL3771364

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

Basic Information

ChEMBL ID CHEMBL3771364
Phase Preclinical
Structure Type MOL
InChI Key SIKYDKLGPWRPMZ-LBPRGKRZSA-N
5
Targets
10
Activities
2
Assay Types
16
PK Parameters
20
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
2.03
ALogP
8
HBA
1
HBD
110.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N6O3
MW 382.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.18

Activity Summary

Ki 6 meas. best 9.7
EC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 9.7 9.54 0.2 3
Unchecked
CHEMBL612545
 Ki 9.46 9.46 0.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.16 8.16 6.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 8.16 8.16 6.9 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.22 6.6267 60.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 EC50 7.05 7.05 89.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 28299.08 ng.hr.mL-1 Mus musculus
AUC 9713.47 ng.hr.mL-1 Rattus norvegicus
AUC 1835.62 ng.hr.mL-1 Macaca fascicularis
AUC 917.81 ng.hr.mL-1 Canis lupus familiaris
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.0 mL.min-1.kg-1 Mus musculus
CL 13.0 mL.min-1.kg-1 Macaca fascicularis
CL 7.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 31000.0 nM Mus musculus
Cmax 5400.0 nM Rattus norvegicus
Cmax 1500.0 nM Macaca fascicularis
Cmax 2100.0 nM Canis lupus familiaris
F 120.0 % Rattus norvegicus
F 55.0 % Mus musculus
F 72.0 % Macaca fascicularis
F 100.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.2 nM 9.7 Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by... 26741947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.346 nM 9.46 Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence... 36455032
Unchecked Ki = 0.35 nM 9.46 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.35 nM 9.46 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 6.94 nM 8.16 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 6.94 nM 8.16 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
NON-PROTEIN TARGET EC50 = 60.0 nM 7.22 Cytotoxicity against human KPL4 cells after 4 days by luminescence plate reader ... 26741947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform EC50 = 89.0 nM 7.05 Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reducti... 36455032
NON-PROTEIN TARGET EC50 = 100.0 nM 7.0 Antiproliferative activity against human MCF7-neo/Her2 cells after 3 days by lum... 26741947
NON-PROTEIN TARGET EC50 = 2200.0 nM 5.66 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 NON-PROTEIN TARGET 15
26741947 10.1021/acs.jmedchem.5b01483 Mus musculus 7
26741947 10.1021/acs.jmedchem.5b01483 Rattus norvegicus 5
26741947 10.1021/acs.jmedchem.5b01483 Cynomolgus monkey 5
26741947 10.1021/acs.jmedchem.5b01483 Canis familiaris 5
26741947 10.1021/acs.jmedchem.5b01483 Molecular identity unknown 4
36455032 10.1021/acs.jmedchem.2c01422 Unchecked 3
26741947 10.1021/acs.jmedchem.5b01483 Unchecked 3
36455032 10.1021/acs.jmedchem.2c01422 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
38142509 10.1016/j.ejmech.2023.116040 HT-29 1
26741947 10.1021/acs.jmedchem.5b01483 Cytochrome P450 3A4 1
36455032 10.1021/acs.jmedchem.2c01422 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
36455032 10.1021/acs.jmedchem.2c01422 No relevant target 1
26741947 10.1021/acs.jmedchem.5b01483 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26741947 10.1021/acs.jmedchem.5b01483 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
26741947 10.1021/acs.jmedchem.5b01483 No relevant target 1
26741947 10.1021/acs.jmedchem.5b01483 MDCK 1
26741947 10.1021/acs.jmedchem.5b01483 Cytochrome P450 2D6 1
26741947 10.1021/acs.jmedchem.5b01483 Cytochrome P450 2C19 1
26741947 10.1021/acs.jmedchem.5b01483 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine