Compound Detail

CHEMBL98350

LY-294002

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O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL98350
Name	LY-294002
Phase	Preclinical
Structure Type	MOL
InChI Key	CZQHHVNHHHRRDU-UHFFFAOYSA-N

Known Names

Ly-294002 NSC-697286 SF-1101

Targets

282

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

307.4

MW (Da)

3.30

ALogP

HBA

HBD

42.7

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C19H17NO3
MW	307.35
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.27

Activity Summary

IC50 270 meas. best 6.7

Ki 10 meas. best 6.28

EC50 2 meas. best 5.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.7	6.0484	200.0	31
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.66	5.8967	220.0	21
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.57	6.0492	270.0	24
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.52	5.9067	300.0	12
Unchecked CHEMBL612545	IC50	6.45	5.4254	356.0	26
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.42	5.3796	380.0	23
MDA-MB-231 CHEMBL400	IC50	6.42	6.0675	380.0	4
Neutrophil CHEMBL5314326	IC50	6.4	5.724	400.0	10
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	IC50	6.3	6.3	500.0	2
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.28	6.28	525.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2498	IC50	6.2	5.65	630.0	4
Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437	IC50	6.13	6.13	736.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.1	6.1	799.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	6.09	5.5725	820.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.03	5.6425	940.0	20
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	6.0	6.0	1002.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	6.0	6.0	1000.0	1
THP-1 CHEMBL614245	IC50	6.0	5.4033	1010.0	3
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.97	5.4578	1060.0	9
Phosphatidylinositol 3-kinase regulatory subunit alpha CHEMBL2506	IC50	5.85	5.85	1400.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	5.85	5.85	1400.0	1
Unchecked CHEMBL612545	EC50	5.82	5.82	1500.0	1
Neutrophil CHEMBL613710	IC50	5.76	5.76	1720.0	1
Zaire ebolavirus CHEMBL4513181	EC50	5.75	5.75	1800.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	5.7	5.69	2000.0	2
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	IC50	5.68	5.505	2100.0	4
Serine/threonine-protein kinase mTOR CHEMBL1075134	IC50	5.6	5.6	2500.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	5.55	5.55	2796.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	IC50	5.52	4.79	3000.0	2
Plasmodium falciparum CHEMBL364	IC50	5.52	5.52	3000.0	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.5	5.5	3162.3	1
J774 CHEMBL614123	IC50	5.43	5.2567	3700.0	3
HCT-116 CHEMBL394	IC50	5.28	4.6275	5300.0	8
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.27	5.02	5330.0	6
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	5.22	5.22	6000.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	Ki	5.22	5.22	6000.0	3
Casein kinase II CHEMBL2095191	IC50	5.16	5.16	6900.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.09	5.09	8100.0	1
A549 CHEMBL392	IC50	5.08	4.2775	8400.0	8
A-375 CHEMBL613859	IC50	5.08	5.08	8400.0	1
OVCAR-3 CHEMBL614213	IC50	5.04	5.04	9190.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	5.02	5.02	9614.0	1
RAW264.7 CHEMBL612557	IC50	5.0	5.0	10000.0	1
HL-60 CHEMBL383	IC50	5.0	4.892	9940.0	5
Bromodomain-containing protein 2 CHEMBL1293289	IC50	4.99	4.99	10300.0	1
L-type calcium channel alpha 1C/beta 2A CHEMBL3638171	IC50	4.92	4.92	12000.0	1
PC-3 CHEMBL390	IC50	4.92	4.3875	12100.0	4
BRD2/BRD3 CHEMBL5291974	IC50	4.91	4.91	12430.0	1
Bromodomain testis-specific protein CHEMBL1795185	IC50	4.91	4.91	12430.0	1
Bromodomain-containing protein 3 CHEMBL1795186	IC50	4.86	4.86	13700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	200.0	nM	6.7	Inhibition of PI3Kalpha by luminescent kinase glo assay	19297156
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	220.0	nM	6.66	Inhibition of PI-3K delta (unknown origin)	23855836
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	270.0	nM	6.57	Inhibition of PI-3K beta (unknown origin)	23855836
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	300.0	nM	6.52	Inhibition of PI-3K alpha (unknown origin)	23855836
DNA-dependent protein kinase catalytic subunit	IC50	=	300.0	nM	6.52	Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay	26854431
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	306.0	nM	6.51	Inhibition of human PI3Kbeta	16789742
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	310.0	nM	6.51	Inhibition of PI3Kbeta using phosphatidylinositol as substrate by gamma33P[ATP] ...	22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	340.0	nM	6.47	Inhibition of GST-tagged human PI3K p110-beta by SPA	17049248
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	340.0	nM	6.47	Inhibition of GST-tagged human p110-beta expressed in SF9/Baculovirus system by ...	17601739
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	340.0	nM	6.47	Inhibition of p110beta	17339109
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	356.0	nM	6.45	Inhibition of PI3K p110alpha (unknown origin)	23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	356.0	nM	6.45	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Unchecked	IC50	=	356.0	nM	6.45	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	362.7	nM	6.44	Inhibition of PI3Kbeta (unknown origin) in the presence of [33P]ATP by kinase ho...	22566699
MDA-MB-231	IC50	=	380.0	nM	6.42	Inhibition of EGF-induced invasion of human MDA-MB-231 cells by MTT assay	28302401
MDA-MB-231	IC50	=	380.0	nM	6.42	Antiinvasive activity in human MDA-MB-231 cells assessed as inhibition of EGF-in...	28009521
NON-PROTEIN TARGET	IC50	=	380.0	nM	6.42	Antimigratory activity against EGF induced chemotaxis in human MDA-MB-231 cells ...	27598237
MDA-MB-231	IC50	=	380.0	nM	6.42	Inhibition of epithelial growth factor-induced cell migration of human MDA-MB-23...	22804108
NON-PROTEIN TARGET	IC50	=	400.0	nM	6.4	Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP/CB...	26575215
Neutrophil	IC50	=	400.0	nM	6.4	Inhibition of fMLP/CB-induced superoxide anion production in human neutrophils a...	28398735

Literature References

PubMed	DOI	Target Context	# Activities
26254279	10.18632/oncotarget.4214	Unchecked	9
31909200	10.1038/s42003-019-0723-9	Unchecked	7
18691894	10.1016/j.bmc.2008.07.076	MDA-MB-231	7
36181478	10.1021/acs.jnatprod.2c00457	A549	7
35983865	10.1021/acs.jnatprod.2c00502	Unchecked	7
22212721	10.1016/j.bmcl.2011.12.044	HCT-116	7
21216151	10.1016/j.bmc.2010.12.006	IGROV-1	6
17575152	10.1158/0008-5472.can-06-4615	Unchecked	6
-	10.1039/C5MD00603A	A549	5
16622124	10.1093/jnci/djj133	Unchecked	5
18691894	10.1016/j.bmc.2008.07.076	MDA-MB-468	5
18691894	10.1016/j.bmc.2008.07.076	ADMET	5
10998351	10.1042/0264-6021:3510095	Unchecked	5
18691894	10.1016/j.bmc.2008.07.076	MCF7	5
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4

Data from ChEMBL 36 via Core Engine