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Compound Detail

CHEMBL1095626

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

Basic Information

ChEMBL ID CHEMBL1095626
Phase Preclinical
Structure Type MOL
InChI Key OFIHBQUKIUHAHV-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.32
ALogP
9
HBA
1
HBD
111.6
PSA (Ų)
0.62
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 C22H27N7O3
MW 437.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.78

Activity Summary

IC50 14 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.34 8.34 4.6 1
MCF7
CHEMBL387
 IC50 7.89 7.89 13.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.75 6.1875 180.0 4
LNCaP
CHEMBL612518
 IC50 6.67 6.67 213.0 1
MDA-MB-361
CHEMBL614129
 IC50 6.62 6.62 240.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.1 6.1 801.0 1
DU-145
CHEMBL613508
 IC50 5.9 5.9 1250.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.21 5.21 6224.0 1
HT-29
CHEMBL384
 IC50 5.0 5.0 10000.0 1
Casein kinase I isoform gamma-1
CHEMBL2426
 IC50 4.75 4.75 17900.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 4.54 4.54 28900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 4.6 nM 8.34 Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells 19894727
MCF7 IC50 = 13.0 nM 7.89 Antiproliferative activity against human MCF7 cells 19894727
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Antiproliferative activity against human PC3MM2 cells 19894727
LNCaP IC50 = 213.0 nM 6.67 Antiproliferative activity against human LNCAP cells after 3 days by MTS assay 19894727
MDA-MB-361 IC50 = 240.0 nM 6.62 Antiproliferative activity against human MDA-MB-361 cells 19894727
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Antiproliferative activity against human U87MG cells 19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 801.0 nM 6.1 Inhibition of PI3Kalpha by DELFIA assay 19894727
NON-PROTEIN TARGET IC50 = 1050.0 nM 5.98 Antiproliferative activity against human MDA435 cells 19894727
DU-145 IC50 = 1250.0 nM 5.9 Antiproliferative activity against human DU145 cells 19894727
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiproliferative activity against human MDA231 cells 19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6224.0 nM 5.21 Inhibition of PI3Kgamma by DELFIA assay 19894727
HT-29 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human HT-29 cells 19894727
Casein kinase I isoform gamma-1 IC50 = 17900.0 nM 4.75 Inhibition of CK1gamma1 19894727
Mitogen-activated protein kinase 14 IC50 = 28900.0 nM 4.54 Inhibition of p38alpha 19894727

Literature References

PubMed DOI Target Context # Activities
19894727 10.1021/jm9013828 NON-PROTEIN TARGET 4
19894727 10.1021/jm9013828 Tyrosine-protein kinase Lyn 1
19894727 10.1021/jm9013828 Protein kinase C alpha type 1
19894727 10.1021/jm9013828 Aurora kinase B 1
19894727 10.1021/jm9013828 Cyclin-dependent kinase 1 1
19894727 10.1021/jm9013828 Cyclin-dependent kinase 2 1
19894727 10.1021/jm9013828 Serine/threonine-protein kinase Chk1 1
19894727 10.1021/jm9013828 Mitogen-activated protein kinase 1 1
19894727 10.1021/jm9013828 Tyrosine-protein kinase Fyn 1
19894727 10.1021/jm9013828 Mitogen-activated protein kinase kinase kinase kinase 2 1
19894727 10.1021/jm9013828 Tyrosine-protein kinase HCK 1
19894727 10.1021/jm9013828 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
19894727 10.1021/jm9013828 Hepatocyte growth factor receptor 1
19894727 10.1021/jm9013828 Vascular endothelial growth factor receptor 2 1
19894727 10.1021/jm9013828 MAP kinase-activated protein kinase 2 1
19894727 10.1021/jm9013828 Platelet-derived growth factor receptor alpha 1
19894727 10.1021/jm9013828 Unchecked 1
19894727 10.1021/jm9013828 Serine/threonine-protein kinase ATR 1
19894727 10.1021/jm9013828 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
19894727 10.1021/jm9013828 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine