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Compound Detail

CHEMBL562999

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COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562999
Phase Preclinical
Structure Type MOL
InChI Key NQNFBVOZVJAWSQ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
3.02
ALogP
9
HBA
2
HBD
126.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N8O4
MW 520.59
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -2.09

Activity Summary

IC50 8 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 9.35 9.325 0.5 2
LNCaP
CHEMBL612518
 IC50 7.38 7.38 42.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.18 6.18 661.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.75 5.75 1772.0 1
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 4.58 4.58 26200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Mus musculus
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 0.45 nM 9.35 Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 c... 19645448
Serine/threonine-protein kinase mTOR IC50 = 0.5 nM 9.3 Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells 19894727
LNCaP IC50 = 42.0 nM 7.38 Cytotoxicity against human LNCAP cells after 3 days by MTS assay 19645448
LNCaP IC50 = 42.0 nM 7.38 Antiproliferative activity against human LNCAP cells after 3 days by MTS assay 19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 661.0 nM 6.18 Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based ... 19645448
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 661.0 nM 6.18 Inhibition of PI3Kalpha by DELFIA assay 19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1772.0 nM 5.75 Inhibition of PI3Kgamma by DELFIA assay 19894727
Serine/threonine-protein kinase ATR IC50 = 26200.0 nM 4.58 Inhibition of ATR by DELFIA assay 19894727

Literature References

PubMed DOI Target Context # Activities
19645448 10.1021/jm900851f Serine/threonine-protein kinase mTOR 1
19645448 10.1021/jm900851f Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
19645448 10.1021/jm900851f Unchecked 1
19645448 10.1021/jm900851f LNCaP 1
19645448 10.1021/jm900851f ADMET 1
19894727 10.1021/jm9013828 Cytochrome P450 2D6 1
19894727 10.1021/jm9013828 Cytochrome P450 2C9 1
19894727 10.1021/jm9013828 Cytochrome P450 3A4 1
19894727 10.1021/jm9013828 Serine/threonine-protein kinase mTOR 1
19894727 10.1021/jm9013828 LNCaP 1
19894727 10.1021/jm9013828 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
19894727 10.1021/jm9013828 Unchecked 1
19894727 10.1021/jm9013828 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
19894727 10.1021/jm9013828 Serine/threonine-protein kinase ATR 1
19894727 10.1021/jm9013828 ADMET 1

Data from ChEMBL 36 via Core Engine