Compound Detail

CHEMBL4217549

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C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217549
Phase	Preclinical
Structure Type	MOL
InChI Key	VCKBRXFQRMSHFD-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

478.6

MW (Da)

3.35

ALogP

HBA

HBD

115.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H34N6O3
MW	478.60
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.13

Activity Summary

IC50 9 meas. best 9.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine-protein kinase ATM CHEMBL3797	IC50	9.54	9.13	0.3	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.1	6.1	800.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	5.75	5.75	1800.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.66	5.66	2200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.54	5.54	2900.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.28	5.28	5300.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.09	5.09	8100.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.62	4.62	24000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	28.0	mL.min-1.g-1	Homo sapiens
CL	25.0	mL.min-1.kg-1	Rattus norvegicus
CL	49.0	mL.min-1.kg-1	Canis lupus familiaris
F	26.0	%	Rattus norvegicus
F	43.0	%	Canis lupus familiaris
Fu	0.13	-	Homo sapiens
Fu	0.06	-	Rattus norvegicus
Fu	0.44	-	Canis lupus familiaris
Fu	0.46	-	Macaca mulatta
T1/2	4.1	hr	Rattus norvegicus
T1/2	6.2	hr	Canis lupus familiaris
Vd	5.5	L.kg-1	Rattus norvegicus
Vd	20.0	L.kg-1	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine-protein kinase ATM	IC50	=	0.29	nM	9.54	Inhibition of ATM (unknown origin) using p53 as substrate pretreated for 30 mins...	30128072
Serine-protein kinase ATM	IC50	=	1.9	nM	8.72	Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells me...	30128072
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	800.0	nM	6.1	Inhibition of recombinant human PI3Kdelta using PIP2 as substrate pretreated for...	30128072
DNA-dependent protein kinase catalytic subunit	IC50	=	1800.0	nM	5.75	Inhibition of DNAPK in human HeLa nuclear cell extracts using FITC-EPPLSQEAFADLW...	30128072
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2200.0	nM	5.66	Inhibition of recombinant human PI3Kalpha using PIP2 as substrate pretreated for...	30128072
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2900.0	nM	5.54	Inhibition of recombinant human PI3Kgamma using PIP2 as substrate pretreated for...	30128072
Serine/threonine-protein kinase mTOR	IC50	=	5300.0	nM	5.28	Inhibition of truncated FLAG-tagged mTOR (unknown origin) (1362 to 2549 residues...	30128072
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	8100.0	nM	5.09	Inhibition of recombinant human PI3Kbeta using PIP2 as substrate pretreated for ...	30128072
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	24000.0	nM	4.62	Inhibition of recombinant human ERG expressed in CHOK1 cells at -70 mV holding p...	30128072

Literature References

PubMed	DOI	Target Context	# Activities
30128072	10.1021/acsmedchemlett.8b00200	ADMET	9
30128072	10.1021/acsmedchemlett.8b00200	Rattus norvegicus	4
30128072	10.1021/acsmedchemlett.8b00200	Canis familiaris	4
30128072	10.1021/acsmedchemlett.8b00200	Hepatocyte	3
30128072	10.1021/acsmedchemlett.8b00200	No relevant target	2
30128072	10.1021/acsmedchemlett.8b00200	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
30128072	10.1021/acsmedchemlett.8b00200	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
30128072	10.1021/acsmedchemlett.8b00200	Serine/threonine-protein kinase mTOR	2
30128072	10.1021/acsmedchemlett.8b00200	Serine-protein kinase ATM	2
30128072	10.1021/acsmedchemlett.8b00200	DNA-dependent protein kinase catalytic subunit	1
30128072	10.1021/acsmedchemlett.8b00200	Voltage-gated inwardly rectifying potassium channel KCNH2	1
30128072	10.1021/acsmedchemlett.8b00200	Cytochrome P450 3A4	1
30128072	10.1021/acsmedchemlett.8b00200	Cytochrome P450 2D6	1
30128072	10.1021/acsmedchemlett.8b00200	Cytochrome P450 2C19	1
30128072	10.1021/acsmedchemlett.8b00200	Cytochrome P450 2C9	1
30128072	10.1021/acsmedchemlett.8b00200	Cytochrome P450 1A2	1
30128072	10.1021/acsmedchemlett.8b00200	Caco-2	1
30128072	10.1021/acsmedchemlett.8b00200	Macrophage colony-stimulating factor 1 receptor	1
30128072	10.1021/acsmedchemlett.8b00200	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
30128072	10.1021/acsmedchemlett.8b00200	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine