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Compound Detail

CHEMBL5395998

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COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395998
Phase Preclinical
Structure Type MOL
InChI Key SLVDFWRJWQJSRW-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

611.6
MW (Da)
2.86
ALogP
12
HBA
1
HBD
141.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F2N9O4S
MW 611.63
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -2.39

Activity Summary

IC50 10 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 10.22 10.22 0.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.46 9.46 0.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 9.14 9.14 0.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.95 8.95 1.1 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.51 8.51 3.1 1
PC-3
CHEMBL390
 IC50 7.16 7.16 70.0 1
HT-29
CHEMBL384
 IC50 7.05 7.05 90.0 1
HCT-116
CHEMBL394
 IC50 6.27 6.27 540.0 1
LoVo
CHEMBL614721
 IC50 6.27 6.27 540.0 1
HUVEC
CHEMBL613979
 IC50 6.17 6.17 680.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 760.0 ng.hr.mL-1 Rattus norvegicus
AUC 1356.0 ng.hr.mL-1 Rattus norvegicus
CL 23.8 mL.min-1.kg-1 Rattus norvegicus
Cmax 1991.4 nM Rattus norvegicus
F 33.1 % Rattus norvegicus
T1/2 2.33 hr Rattus norvegicus

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 IC50 = 0.06 nM 10.22 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... 36586298
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.35 nM 9.46 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1... 36586298
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 0.73 nM 9.14 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1... 36586298
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1.13 nM 8.95 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 ... 36586298
Serine/threonine-protein kinase mTOR IC50 = 3.12 nM 8.51 Inhibition of mTOR (unknown origin) using ULight-4E-BP1 (Thr37/46) as peptide su... 36586298
PC-3 IC50 = 70.0 nM 7.16 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 36586298
HT-29 IC50 = 90.0 nM 7.05 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 36586298
HCT-116 IC50 = 540.0 nM 6.27 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36586298
LoVo IC50 = 540.0 nM 6.27 Antiproliferative activity against human LoVo cells assessed as inhibition of ce... 36586298
HUVEC IC50 = 680.0 nM 6.17 Antiproliferative activity against human HUVEC cells assessed as inhibition of c... 36586298

Literature References

PubMed DOI Target Context # Activities
36586298 10.1016/j.ejmech.2022.115030 ADMET 17
36586298 10.1016/j.ejmech.2022.115030 Unchecked 8
36586298 10.1016/j.ejmech.2022.115030 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
36586298 10.1016/j.ejmech.2022.115030 HT-29 2
36586298 10.1016/j.ejmech.2022.115030 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
36586298 10.1016/j.ejmech.2022.115030 HCT-116 2
36586298 10.1016/j.ejmech.2022.115030 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
36586298 10.1016/j.ejmech.2022.115030 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
36586298 10.1016/j.ejmech.2022.115030 Serine/threonine-protein kinase mTOR 1
36586298 10.1016/j.ejmech.2022.115030 PC-3 1
36586298 10.1016/j.ejmech.2022.115030 LoVo 1
36586298 10.1016/j.ejmech.2022.115030 HUVEC 1
36586298 10.1016/j.ejmech.2022.115030 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1

Data from ChEMBL 36 via Core Engine