Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5555403

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCS(=O)(=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555403
Phase Preclinical
Structure Type MOL
InChI Key XSXCJDIOBXMDKV-INIZCTEOSA-N
4
Targets
4
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

600.7
MW (Da)
1.95
ALogP
13
HBA
2
HBD
171.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33FN8O5S
MW 600.68
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 8.3
Ki 2 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.9 8.9 1.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.7 6.7 199.5 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.567 hr Rattus norvegicus
T1/2 8.567 hr Homo sapiens
T1/2 0.04167 hr Rattus norvegicus
T1/2 0.1367 hr Homo sapiens
T1/2 0.1067 hr Rattus norvegicus
T1/2 1.667 hr Homo sapiens

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 Ki = 1.259 nM 8.9 Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod... 38907711
Unchecked IC50 = 5.012 nM 8.3 Inhibition of PI3Kdelta/AKT pathway in M-CSF stimulated human THP-1 cells assess... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 5.012 nM 8.3 Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 199.53 nM 6.7 Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sod... 38907711

Literature References

PubMed DOI Target Context # Activities
38907711 10.1021/acs.jmedchem.4c00610 ADMET 12
38907711 10.1021/acs.jmedchem.4c00610 Unchecked 2
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
38907711 10.1021/acs.jmedchem.4c00610 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine