Compound Detail

CHEMBL5523360

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COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5523360
Phase	Preclinical
Structure Type	MOL
InChI Key	HHAPAAFKKUAWAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

352.4

MW (Da)

3.91

ALogP

HBA

HBD

61.1

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H24N4O2
MW	352.44
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-1.04

Activity Summary

IC50 12 meas. best 8.13

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	8.13	8.13	7.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.71	6.71	193.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.65	6.65	226.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	6.51	6.51	308.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.35	6.35	443.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.96	5.96	1092.0	1
Unchecked CHEMBL612545	IC50	5.96	5.9	1090.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.75	5.75	1780.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.41	5.41	3920.0	1
Serine-protein kinase ATM CHEMBL3797	IC50	5.39	5.39	4050.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.01	5.01	9670.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	7.35	nM	8.13	Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP ...	39007759
Mitogen-activated protein kinase 9	IC50	=	193.0	nM	6.71	Inhibition of human JNK2 using 33P as substrate in presence of ATP by kinase hot...	39007759
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	226.0	nM	6.65	Inhibition of human PI3Kbeta using PI(4,5)P2:PS as substrate in presence of ATP ...	39007759
Mitogen-activated protein kinase 10	IC50	=	308.0	nM	6.51	Inhibition of human JNK3 using 33P as substrate in presence of ATP by kinase hot...	39007759
Macrophage colony-stimulating factor 1 receptor	IC50	=	443.0	nM	6.35	Inhibition of human FMS using 33P as substrate in presence of ATP by kinase hots...	39007759
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1092.0	nM	5.96	Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP...	39007759
Unchecked	IC50	=	1090.0	nM	5.96	Induction of radiosensitization against human HAP1 cells assessed as potentiatio...	39007759
Unchecked	IC50	=	1460.0	nM	5.84	Induction of radiosensitization against human HCT116/54C cells assessed as poten...	39007759
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1780.0	nM	5.75	Inhibition of human PI3Kgamma using PI(4,5)P2:PS as substrate in presence of ATP...	39007759
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3920.0	nM	5.41	Inhibition of human PI3Kdelta using PI(4,5)P2:PS as substrate in presence of ATP...	39007759
Serine-protein kinase ATM	IC50	=	4050.0	nM	5.39	Inhibition of human full length recombinant ATM using GST-cMyc-p53 as substrate ...	39007759
Serine/threonine-protein kinase mTOR	IC50	=	9670.0	nM	5.01	Inhibition of human mTOR in presence of ATP	39007759

Literature References

PubMed	DOI	Target Context	# Activities
39007759	10.1021/acs.jmedchem.4c01120	Unchecked	18
39007759	10.1021/acs.jmedchem.4c01120	ADMET	4
39007759	10.1021/acs.jmedchem.4c01120	DNA-dependent protein kinase catalytic subunit	2
39007759	10.1021/acs.jmedchem.4c01120	Mitogen-activated protein kinase 9	2
39007759	10.1021/acs.jmedchem.4c01120	Mitogen-activated protein kinase 10	2
39007759	10.1021/acs.jmedchem.4c01120	Macrophage colony-stimulating factor 1 receptor	2
39007759	10.1021/acs.jmedchem.4c01120	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
39007759	10.1021/acs.jmedchem.4c01120	Serine/threonine-protein kinase mTOR	1
39007759	10.1021/acs.jmedchem.4c01120	Serine-protein kinase ATM	1
39007759	10.1021/acs.jmedchem.4c01120	Serine/threonine-protein kinase ATR	1
39007759	10.1021/acs.jmedchem.4c01120	No relevant target	1
39007759	10.1021/acs.jmedchem.4c01120	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
39007759	10.1021/acs.jmedchem.4c01120	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
39007759	10.1021/acs.jmedchem.4c01120	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine