Compound Detail

CHEMBL4297629

NEDISERTIB

Phase I

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Phase I

COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4297629
Name	NEDISERTIB
Phase	Phase I
Structure Type	MOL
InChI Key	MOWXJLUYGFNTAL-DEOSSOPVSA-N

Known Names

M-3814 M3814 MSC 2490484A MSC-2490484A Msc2490484a Nedisertib Peposertib

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

481.9

MW (Da)

3.81

ALogP

HBA

HBD

93.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Chemical Probe

USAN Stem

-sertib

Extended Properties

Molecular Formula	C24H21ClFN5O3
MW	481.92
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-1.26

Indications

Glioblastoma Gliosarcoma Leiomyosarcoma Leukemia Leukemia, Myeloid Leukemia, Myeloid, Acute Neoplasms Neuroendocrine Tumors Prostatic Neoplasms Prostatic Neoplasms Rectal Neoplasms Sarcoma Small Cell Lung Carcinoma

Activity Summary

IC50 8 meas. best 9.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	9.44	9.44	0.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.88	8.88	1.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	8.27	8.27	5.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.13	8.13	7.5	1
Unchecked CHEMBL612545	IC50	7.22	6.9	60.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.43	6.43	370.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	4.65	4.65	22400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	0.36	nM	9.44	Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP ...	39007759
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.33	nM	8.88	Inhibition of human PI3Kdelta using PI(4,5)P2:PS as substrate in presence of ATP...	39007759
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	5.35	nM	8.27	Inhibition of human PI3Kbeta using PI(4,5)P2:PS as substrate in presence of ATP ...	39007759
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	7.49	nM	8.13	Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP...	39007759
Unchecked	IC50	=	60.0	nM	7.22	Induction of radiosensitization against human HAP1 cells assessed as potentiatio...	39007759
Unchecked	IC50	=	260.0	nM	6.58	Induction of radiosensitization against human HCT116/54C cells assessed as poten...	39007759
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	370.0	nM	6.43	Inhibition of human PI3Kgamma using PI(4,5)P2:PS as substrate in presence of ATP...	39007759
Serine/threonine-protein kinase mTOR	IC50	=	22400.0	nM	4.65	Inhibition of human mTOR in presence of ATP	39007759

Literature References

PubMed	DOI	Target Context	# Activities
39007759	10.1021/acs.jmedchem.4c01120	Unchecked	10
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
33135887	10.1021/acs.jmedchem.0c00766	Unchecked	1
-	10.6019/EOS300108	HepG2	1
37782247	10.1021/acs.jmedchem.3c01192	Unchecked	1
38955347	10.1021/acs.jmedchem.4c00113	DNA-dependent protein kinase catalytic subunit	1
39007759	10.1021/acs.jmedchem.4c01120	DNA-dependent protein kinase catalytic subunit	1
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	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