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Compound Detail

CHEMBL4060108

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C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cnc(N)nc4)cc3n2)C[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060108
Phase Preclinical
Structure Type MOL
InChI Key XIGIJFUSWMTGMS-BETUJISGSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
2.18
ALogP
10
HBA
1
HBD
102.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N7O2S
MW 427.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.62 7.62 24.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.46 7.46 35.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.77 6.77 171.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.5 6.5 317.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.37 6.37 424.0 1
PC-3
CHEMBL390
 IC50 5.43 5.43 3670.0 1
LNCaP
CHEMBL612518
 IC50 5.34 5.34 4530.0 1
SK-OV-3
CHEMBL614925
 IC50 5.0 5.0 10020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha IC50 = 24.0 nM 7.62 Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha... 28409639
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 35.0 nM 7.46 Inhibition of recombinant human His-tagged PI3K p110gamma expressed in baculovir... 28409639
PI3-kinase p110-delta/p85-alpha IC50 = 171.0 nM 6.77 Inhibition of recombinant full length human N-terminal His6-tagged PI3K p110delt... 28409639
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 317.0 nM 6.5 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate after 1 hr by ki... 28409639
Serine/threonine-protein kinase mTOR IC50 = 424.0 nM 6.37 Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... 28409639
PC-3 IC50 = 3670.0 nM 5.43 Antiproliferative activity against PTEN deficient human PC3 cells after 72 hrs b... 28409639
LNCaP IC50 = 4530.0 nM 5.34 Antiproliferative activity against PTEN deficient human LNCAP cells after 72 hrs... 28409639
SK-OV-3 IC50 = 10020.0 nM 5.0 Antiproliferative activity against human SKOV3 cells harboring PIK3CA mutant aft... 28409639

Literature References

PubMed DOI Target Context # Activities
28409639 10.1021/acs.jmedchem.7b00357 PI3-kinase p110-alpha/p85-alpha 1
28409639 10.1021/acs.jmedchem.7b00357 Serine/threonine-protein kinase mTOR 1
28409639 10.1021/acs.jmedchem.7b00357 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28409639 10.1021/acs.jmedchem.7b00357 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28409639 10.1021/acs.jmedchem.7b00357 PI3-kinase p110-delta/p85-alpha 1
28409639 10.1021/acs.jmedchem.7b00357 PC-3 1
28409639 10.1021/acs.jmedchem.7b00357 LNCaP 1
28409639 10.1021/acs.jmedchem.7b00357 U-87 MG 1
28409639 10.1021/acs.jmedchem.7b00357 SK-OV-3 1

Data from ChEMBL 36 via Core Engine