Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4868231

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5o4)CC3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4868231
Phase Preclinical
Structure Type MOL
InChI Key UPTYBPOYVNYQMT-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

583.6
MW (Da)
1.90
ALogP
12
HBA
2
HBD
183.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N9O5
MW 583.61
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.33

Activity Summary

IC50 7 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 9.29 9.29 0.5 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 8.87 8.87 1.3 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.53 8.53 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.37 8.37 4.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.16 7.16 69.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.85 6.85 141.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.67 6.67 216.0 1

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 = 0.51 nM 9.29 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 33740547
Poly [ADP-ribose] polymerase 2 IC50 = 1.34 nM 8.87 Inhibition of PARP2 (unknown origin) using biotin-NAD+ as substrate incubated fo... 33740547
Poly [ADP-ribose] polymerase 1 IC50 = 2.97 nM 8.53 Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated fo... 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4.3 nM 8.37 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after ... 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 69.0 nM 7.16 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1... 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 141.0 nM 6.85 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after ... 33740547
Serine/threonine-protein kinase mTOR IC50 = 216.0 nM 6.67 Inhibition of mTOR (unknown origin) 33740547

Literature References

PubMed DOI Target Context # Activities
33740547 10.1016/j.ejmech.2021.113357 Poly [ADP-ribose] polymerase 1 1
33740547 10.1016/j.ejmech.2021.113357 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
33740547 10.1016/j.ejmech.2021.113357 Poly [ADP-ribose] polymerase 2 1
33740547 10.1016/j.ejmech.2021.113357 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
33740547 10.1016/j.ejmech.2021.113357 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
33740547 10.1016/j.ejmech.2021.113357 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
33740547 10.1016/j.ejmech.2021.113357 RAC-alpha serine/threonine-protein kinase 1
33740547 10.1016/j.ejmech.2021.113357 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine