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Compound Detail

CHEMBL4871210

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NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5s4)CC3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4871210
Phase Preclinical
Structure Type MOL
InChI Key WARUZPFHLRLCHE-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

599.7
MW (Da)
2.37
ALogP
12
HBA
2
HBD
169.8
PSA (Ų)
0.29
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 C29H29N9O4S
MW 599.68
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.53

Activity Summary

IC50 7 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 9.22 9.22 0.6 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 8.92 8.92 1.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.74 8.74 1.8 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.7 8.7 2.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.96 7.96 11.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.64 7.64 23.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.51 7.51 31.0 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 = 0.6 nM 9.22 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 33740547
Poly [ADP-ribose] polymerase 2 IC50 = 1.19 nM 8.92 Inhibition of PARP2 (unknown origin) using biotin-NAD+ as substrate incubated fo... 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.8 nM 8.74 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after ... 33740547
Poly [ADP-ribose] polymerase 1 IC50 = 1.98 nM 8.7 Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated fo... 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 11.0 nM 7.96 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1... 33740547
Serine/threonine-protein kinase mTOR IC50 = 23.0 nM 7.64 Inhibition of mTOR (unknown origin) 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 31.0 nM 7.51 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after ... 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