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Compound Detail

CHEMBL4538635

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COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538635
Phase Preclinical
Structure Type MOL
InChI Key OPELYZQWTVKOJN-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

549.7
MW (Da)
3.04
ALogP
9
HBA
2
HBD
119.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H39N3O7S
MW 549.69
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.75

Activity Summary

IC50 5 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.1 8.1 7.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.4 7.4 39.8 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.9 5.9 1258.9 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.3 5.3 5011.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.3 5.3 5011.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.6 mL.min-1.g-1 Rattus norvegicus
CL 0.9 mL.min-1.g-1 Homo sapiens
CL 28.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 7.943 nM 8.1 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 39.81 nM 7.4 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 31855425
PI3K p110 beta/p85 alpha IC50 = 1258.93 nM 5.9 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 31855425
PI3-kinase p110-alpha/p85-alpha IC50 = 5011.87 nM 5.3 Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5011.87 nM 5.3 Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... 31855425

Literature References

PubMed DOI Target Context # Activities
31855425 10.1021/acs.jmedchem.9b01585 ADMET 3
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-delta/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-alpha/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3K p110 beta/p85 alpha 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
31855425 10.1021/acs.jmedchem.9b01585 No relevant target 1

Data from ChEMBL 36 via Core Engine