Compound Detail

CHEMBL1760169

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Cc1nc(NCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1760169
Phase	Preclinical
Structure Type	MOL
InChI Key	XPLCDRVACNNQQT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

346.4

MW (Da)

1.92

ALogP

HBA

HBD

133.0

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H14N10
MW	346.36
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.75

Activity Summary

IC50 25 meas. best 7.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.51	6.9567	31.0	3
UACC-893 CHEMBL1075605	IC50	6.85	6.85	140.0	1
BT-474 CHEMBL614529	IC50	6.7	6.7	200.0	1
HCC1954 CHEMBL1075459	IC50	6.66	6.66	220.0	1
MDA-MB-231 CHEMBL400	IC50	6.57	6.57	270.0	1
CAL-51 CHEMBL1075411	IC50	6.5	6.5	320.0	1
COLO-829 CHEMBL2366275	IC50	6.47	6.47	340.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.46	6.46	350.0	1
A-375 CHEMBL613859	IC50	6.42	6.42	380.0	1
NCI-H2009 CHEMBL1075528	IC50	6.38	6.38	420.0	1
NCI-H82 CHEMBL2366077	IC50	6.37	6.37	430.0	1
A549 CHEMBL392	IC50	6.37	6.37	430.0	1
NCI-H460 CHEMBL396	IC50	6.34	6.34	460.0	1
SK-MEL-28 CHEMBL614919	IC50	6.33	6.33	470.0	1
DU-4475 CHEMBL2366246	IC50	6.28	6.28	530.0	1
MCF7 CHEMBL387	IC50	6.27	6.27	540.0	1
Calu-6 CHEMBL614535	IC50	6.23	6.23	590.0	1
NCI-H1975 CHEMBL614348	IC50	6.22	6.22	600.0	1
MDA-MB-468 CHEMBL614335	IC50	6.16	6.16	690.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.44	5.44	3600.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.4	5.4	4000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.21	5.21	6200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.07	5.07	8500.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	559.0	nM	Rattus norvegicus
CL	41.67	mL.min-1.kg-1	Rattus norvegicus
F	-	%	Rattus norvegicus
T1/2	0.45	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	31.0	nM	7.51	Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-...	21376583
Serine/threonine-protein kinase mTOR	IC50	=	73.0	nM	7.14	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583
UACC-893	IC50	=	140.0	nM	6.85	Antiproliferative activity against human UACC-893 cells harboring HER2/PI3K/p53 ...	21376583
BT-474	IC50	=	200.0	nM	6.7	Antiproliferative activity against human BT474 cells harboring HER2/PI3K/p53 mut...	21376583
HCC1954	IC50	=	220.0	nM	6.66	Antiproliferative activity against human HCC1954 harboring PI3K/p53 gene mutatio...	21376583
MDA-MB-231	IC50	=	270.0	nM	6.57	Antiproliferative activity against human MDA-MB-231 harboring KRAS/BRAF/p53 gene...	21376583
CAL-51	IC50	=	320.0	nM	6.5	Antiproliferative activity against human CAL51 harboring PI3K/PTEN gene mutation...	21376583
COLO-829	IC50	=	340.0	nM	6.47	Antiproliferative activity against human COLO829 harboring BRAF/PTEN gene mutati...	21376583
NON-PROTEIN TARGET	IC50	=	350.0	nM	6.46	Antiproliferative activity against human U87MG harboring PTEN gene mutation/ampl...	21376583
A-375	IC50	=	380.0	nM	6.42	Antiproliferative activity against human A375 cells harboring BRAF gene mutation...	21376583
NCI-H2009	IC50	=	420.0	nM	6.38	Antiproliferative activity against human NCI-H2009 harboring KRAS/RB/p53 gene mu...	21376583
NCI-H82	IC50	=	430.0	nM	6.37	Antiproliferative activity against human NCI-H82 harboring CMYC/RB gene mutation...	21376583
A549	IC50	=	430.0	nM	6.37	Antiproliferative activity against human A549 cells harboring KRAS/LKB1 gene mut...	21376583
NCI-H460	IC50	=	460.0	nM	6.34	Antiproliferative activity against human NCI-H460 harboring PI3K/KRAS/LKB1 gene ...	21376583
SK-MEL-28	IC50	=	470.0	nM	6.33	Antiproliferative activity against human SK-MEL-28 harboring BRAF gene mutation/...	21376583
DU-4475	IC50	=	530.0	nM	6.28	Antiproliferative activity against human DU4475 harboring BRAF/APC/RB gene mutat...	21376583
MCF7	IC50	=	540.0	nM	6.27	Antiproliferative activity against human MCF7 harboring PI3K gene mutation/ampli...	21376583
Calu-6	IC50	=	590.0	nM	6.23	Antiproliferative activity against human Calu6 harboring KRAS gene mutation/ampl...	21376583
Serine/threonine-protein kinase mTOR	IC50	=	600.0	nM	6.22	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583
NCI-H1975	IC50	=	600.0	nM	6.22	Antiproliferative activity against human NCI-H1975 harboring PI3K/EGFR/p53 gene ...	21376583

Literature References

PubMed	DOI	Target Context	# Activities
21376583	10.1016/j.bmcl.2011.02.007	Rattus norvegicus	5
21376583	10.1016/j.bmcl.2011.02.007	Unchecked	4
21376583	10.1016/j.bmcl.2011.02.007	Serine/threonine-protein kinase mTOR	3
21376583	10.1016/j.bmcl.2011.02.007	TGF-beta receptor type-2	2
21376583	10.1016/j.bmcl.2011.02.007	A549	1
21376583	10.1016/j.bmcl.2011.02.007	MDA-MB-468	1
21376583	10.1016/j.bmcl.2011.02.007	MDA-MB-231	1
21376583	10.1016/j.bmcl.2011.02.007	MCF7	1
21376583	10.1016/j.bmcl.2011.02.007	HCC1954	1
21376583	10.1016/j.bmcl.2011.02.007	DU-4475	1
21376583	10.1016/j.bmcl.2011.02.007	COLO-829	1
21376583	10.1016/j.bmcl.2011.02.007	CAL-51	1
21376583	10.1016/j.bmcl.2011.02.007	Calu-6	1
21376583	10.1016/j.bmcl.2011.02.007	A-375	1
21376583	10.1016/j.bmcl.2011.02.007	UACC-893	1
21376583	10.1016/j.bmcl.2011.02.007	BT-474	1
21376583	10.1016/j.bmcl.2011.02.007	Plasma	1
21376583	10.1016/j.bmcl.2011.02.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
21376583	10.1016/j.bmcl.2011.02.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
21376583	10.1016/j.bmcl.2011.02.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1

Data from ChEMBL 36 via Core Engine