Compound Detail

CHEMBL4218854

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CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218854
Phase	Preclinical
Structure Type	MOL
InChI Key	SJOFSBIUJPEXTG-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

492.6

MW (Da)

3.61

ALogP

HBA

HBD

101.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H36N6O3
MW	492.62
Aromatic Rings	3
Heavy Atoms	36
NP-Likeness	-1.13

Activity Summary

IC50 9 meas. best 9.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine-protein kinase ATM CHEMBL3797	IC50	9.15	8.85	0.7	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.14	6.14	730.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	5.55	5.55	2800.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.52	5.52	3000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.42	5.42	3800.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.99	4.99	10300.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.82	4.82	15000.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	4.68	4.68	21000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	22.0	mL.min-1.g-1	Homo sapiens
CL	7.8	mL.min-1.kg-1	Rattus norvegicus
CL	48.0	mL.min-1.kg-1	Canis lupus familiaris
F	41.0	%	Rattus norvegicus
F	35.0	%	Canis lupus familiaris
Fu	0.04	-	Homo sapiens
Fu	0.02	-	Rattus norvegicus
Fu	0.3	-	Canis lupus familiaris
Fu	0.21	-	Macaca mulatta
T1/2	5.6	hr	Rattus norvegicus
T1/2	4.7	hr	Canis lupus familiaris
Vd	2.8	L.kg-1	Rattus norvegicus
Vd	14.0	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	=	0.7	nM	9.15	Inhibition of ATM (unknown origin) using p53 as substrate pretreated for 30 mins...	30128072
Serine-protein kinase ATM	IC50	=	2.8	nM	8.55	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	=	730.0	nM	6.14	Inhibition of recombinant human PI3Kdelta using PIP2 as substrate pretreated for...	30128072
DNA-dependent protein kinase catalytic subunit	IC50	=	2800.0	nM	5.55	Inhibition of DNAPK in human HeLa nuclear cell extracts using FITC-EPPLSQEAFADLW...	30128072
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3000.0	nM	5.52	Inhibition of recombinant human PI3Kgamma using PIP2 as substrate pretreated for...	30128072
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	3800.0	nM	5.42	Inhibition of recombinant human PI3Kalpha using PIP2 as substrate pretreated for...	30128072
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	10300.0	nM	4.99	Inhibition of recombinant human PI3Kbeta using PIP2 as substrate pretreated for ...	30128072
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	15000.0	nM	4.82	Inhibition of recombinant human ERG expressed in CHOK1 cells at -70 mV holding p...	30128072
Serine/threonine-protein kinase mTOR	IC50	=	21000.0	nM	4.68	Inhibition of truncated FLAG-tagged mTOR (unknown origin) (1362 to 2549 residues...	30128072

Literature References

PubMed	DOI	Target Context	# Activities
30128072	10.1021/acsmedchemlett.8b00200	ADMET	9
30128072	10.1021/acsmedchemlett.8b00200	Canis familiaris	4
30128072	10.1021/acsmedchemlett.8b00200	Rattus norvegicus	4
30128072	10.1021/acsmedchemlett.8b00200	Hepatocyte	3
30128072	10.1021/acsmedchemlett.8b00200	SW-620	2
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	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	Phosphatidylinositol 4-kinase beta	1
30128072	10.1021/acsmedchemlett.8b00200	BDNF/NT-3 growth factors receptor	1
30128072	10.1021/acsmedchemlett.8b00200	Proto-oncogene tyrosine-protein kinase receptor Ret	1
30128072	10.1021/acsmedchemlett.8b00200	Vascular endothelial growth factor receptor 3	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