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Compound Detail

CHEMBL5558448

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C[C@@H](c1cnn(C(C)(C)C)c(=O)c1SCCN(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558448
Phase Preclinical
Structure Type MOL
InChI Key YKSMDIUBRWDDEV-INIZCTEOSA-N
5
Targets
5
Activities
2
Assay Types
18
PK Parameters
20
Publications
0
Known Names

Molecular Properties

586.7
MW (Da)
2.22
ALogP
13
HBA
4
HBD
168.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35FN8O4S
MW 586.69
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.01

Activity Summary

Ki 3 meas. best 9.3
IC50 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 9.3 9.3 0.5 1
Unchecked
CHEMBL612545
 IC50 9.3 9.3 0.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.7 7.7 19.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.3 7.3 50.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 6.5 6.5 316.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 156.0 ng.hr.mL-1 Rattus norvegicus
AUC 156.0 ng.hr.mL-1 Rattus norvegicus
AUC 160.0 ng.hr.mL-1 Rattus norvegicus
AUC 48375.0 ng.hr.mL-1 Rattus norvegicus
AUC 64909.0 ng.hr.mL-1 Rattus norvegicus
AUC 66499.0 ng.hr.mL-1 Rattus norvegicus
Cmax 0.3315 ug.mL-1 Rattus norvegicus
Cmax 31.44 ug.mL-1 Rattus norvegicus
T1/2 2.383 hr Rattus norvegicus
T1/2 8.567 hr Homo sapiens
T1/2 0.07833 hr Rattus norvegicus
T1/2 0.1517 hr Homo sapiens
T1/2 0.1333 hr Rattus norvegicus
T1/2 1.433 hr Homo sapiens
T1/2 1.53 hr Rattus norvegicus
T1/2 4.79 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.5012 nM 9.3 Inhibition of PI3Kdelta/AKT pathway in M-CSF stimulated human THP-1 cells assess... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 0.5012 nM 9.3 Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 19.95 nM 7.7 Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 50.12 nM 7.3 Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sod... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 316.23 nM 6.5 Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sod... 38907711

Literature References

PubMed DOI Target Context # Activities
38907711 10.1021/acs.jmedchem.4c00610 ADMET 29
38907711 10.1021/acs.jmedchem.4c00610 Unchecked 4
38907711 10.1021/acs.jmedchem.4c00610 HepG2 3
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
38907711 10.1021/acs.jmedchem.4c00610 Maternal embryonic leucine zipper kinase 1
38907711 10.1021/acs.jmedchem.4c00610 Tyrosine-protein kinase Fgr 1
38907711 10.1021/acs.jmedchem.4c00610 Tyrosine-protein kinase HCK 1
38907711 10.1021/acs.jmedchem.4c00610 Tyrosine-protein kinase Fyn 1
38907711 10.1021/acs.jmedchem.4c00610 Activin receptor type-1-like 1
38907711 10.1021/acs.jmedchem.4c00610 Tyrosine-protein kinase Lyn 1
38907711 10.1021/acs.jmedchem.4c00610 Tyrosine-protein kinase Lck 1
38907711 10.1021/acs.jmedchem.4c00610 Ephrin type-B receptor 3 1
38907711 10.1021/acs.jmedchem.4c00610 Ephrin type-B receptor 2 1
38907711 10.1021/acs.jmedchem.4c00610 Activin receptor type-1 1
38907711 10.1021/acs.jmedchem.4c00610 Ephrin type-A receptor 4 1
38907711 10.1021/acs.jmedchem.4c00610 Discoidin domain-containing receptor 2 1
38907711 10.1021/acs.jmedchem.4c00610 Tyrosine-protein kinase Blk 1
38907711 10.1021/acs.jmedchem.4c00610 ATP-dependent translocase ABCB1 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine