Compound Detail

CHEMBL279107

INS(1,4,5)P3

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O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL279107
Name	INS(1,4,5)P3
Phase	Preclinical
Structure Type	MOL
InChI Key	MMWCIQZXVOZEGG-XJTPDSDZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

420.1

MW (Da)

-3.48

ALogP

HBA

HBD

261.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C6H15O15P3
MW	420.09
Aromatic Rings	0
Heavy Atoms	24
NP-Likeness	0.91

Activity Summary

EC50 40 meas. best 10.1

Kd 18 meas. best 9.68

IC50 17 meas. best 8.35

Ki 6 meas. best 6.07

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	EC50	10.1	7.2757	0.1	7
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804	Kd	9.68	8.4631	0.2	13
Inositol 1,4,5-trisphosphate receptor CHEMBL2111451	IC50	8.35	7.45	4.4	4
Unchecked CHEMBL612545	Kd	8.34	8.34	4.6	1
Unchecked CHEMBL612545	IC50	8.26	6.188	5.5	5
Bos taurus CHEMBL613489	Kd	8.0	8.0	10.0	1
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804	EC50	7.7	7.2244	20.0	16
Type 1 InsP3 receptor isoform S2 CHEMBL2950	IC50	7.7	7.7	20.0	1
Inositol 1,4,5-trisphosphate binding protein CHEMBL3364	IC50	7.4	7.11	40.0	2
SH-SY5Y CHEMBL614910	EC50	7.29	7.03	51.6	2
Unchecked CHEMBL612545	EC50	7.29	7.285	51.6	2
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.28	7.28	52.1	1
No relevant target CHEMBL2362975	Kd	7.27	7.27	54.0	1
Homo sapiens CHEMBL372	EC50	6.92	6.92	120.0	1
Molecular identity unknown CHEMBL612546	EC50	6.92	6.92	120.0	1
L1210 CHEMBL386	EC50	6.91	6.52	123.0	2
RBL-1 CHEMBL614772	EC50	6.77	5.84	170.0	3
Oryctolagus cuniculus CHEMBL374	EC50	6.75	6.1525	180.0	4
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 CHEMBL3904	Kd	6.71	6.71	195.0	1
Lvec CHEMBL614106	EC50	6.61	6.61	247.0	1
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL4046	Kd	6.58	6.58	260.0	1
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL4046	IC50	6.52	6.52	300.0	1
Unchecked CHEMBL612545	Ki	6.07	5.125	850.0	4
Inositol-trisphosphate 3-kinase A CHEMBL3261	IC50	5.58	5.0467	2600.0	3
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 CHEMBL2853	IC50	4.85	4.85	14000.0	1
Inositol polyphosphate-5-phosphatase A CHEMBL4243	Ki	4.82	4.82	15000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	0.08	nM	10.1	Effective concentration causing half-maximal [Ca2+] release in rat hepatocytes w...	14584937
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	0.21	nM	9.68	Displacement of [3H]IP3 from rat recombinant IP3R1 binding core residue (224-604...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	0.27	nM	9.57	Displacement of [3H]IP3 from rat recombinant IP3R1 N-terminal residue (1-604) V3...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	0.45	nM	9.35	Displacement of [3H]IP3 from rat recombinant IP3R1 N-terminal residue (1-604) K1...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	0.46	nM	9.34	Displacement of [3H]IP3 from rat recombinant IP3R1 N-terminal residue (1-604) R3...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	0.98	nM	9.01	Displacement of [3H]IP3 from rat recombinant IP3R1 N-terminal residue (1-604) D3...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	2.32	nM	8.63	Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed ...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	2.64	nM	8.58	Displacement of [3H]IP3 from rat recombinant IP3R1 N-terminal residue (1-604) K5...	19668195
Inositol 1,4,5-trisphosphate receptor	IC50	=	4.43	nM	8.35	The compound was tested for inhibitory activity against IInositol 1,4,5-trisphos...	10354407
Unchecked	Kd	=	4.56	nM	8.34	Binding affinity towards rat liver membrane, measured using equilibrium competit...	11405648
Unchecked	IC50	=	5.5	nM	8.26	Inhibitory concentration required to displace [3H]insP3 from Inositol 1,4,5-tris...	-
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	8.71	nM	8.06	Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as ...	32052631
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	8.71	nM	8.06	Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as ...	32052631
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	8.7	nM	8.06	Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured a...	32286062
Bos taurus	Kd	=	10.0	nM	8.0	Binding affinity on adrenal cortex microsomes	-
Unchecked	IC50	=	10.0	nM	8.0	Binding affinity against Ins(1,4,5)P3 receptor prepared from purified rat brain ...	-
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	12.5	nM	7.9	Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chic...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	EC50	=	20.0	nM	7.7	Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assess...	19668195
Type 1 InsP3 receptor isoform S2	IC50	=	20.0	nM	7.7	Binding affinity of compound was determined by its ability to displace specifica...	-
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	EC50	=	22.3	nM	7.65	Agonist activity at rat recombinant IP3R1 V33K mutant expressed in chicken DT40 ...	19668195

Literature References

PubMed	DOI	Target Context	# Activities
19668195	10.1038/nchembio.195	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	15
32052631	10.1021/acs.jmedchem.9b01986	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	10
30079174	10.1039/C8MD00149A	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	6
32286062	10.1021/acs.jmedchem.0c00215	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	6
11405648	10.1021/jm0005499	Unchecked	5
16970399	10.1021/jm060310d	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	4
10579845	10.1021/jm991084t	ADMET	3
12941316	10.1016/s0960-894x(03)00629-2	Inositol-trisphosphate 3-kinase A	3
10354407	10.1021/jm980733i	Unchecked	3
-	10.1016/S0960-894X(00)80421-7	Unchecked	3
10354407	10.1021/jm980733i	Inositol 1,4,5-trisphosphate receptor	3
8151617	10.1021/jm00033a007	Unchecked	3
10354407	10.1021/jm980733i	RBL-1	3
14584937	10.1021/jm030883f	Rattus norvegicus	3
11405648	10.1021/jm0005499	Rattus norvegicus	2
-	10.1016/0960-894X(95)00210-K	Unchecked	2
11958992	10.1016/s0960-894x(02)00044-6	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	2
10354407	10.1021/jm980733i	SH-SY5Y	2
15715492	10.1021/jm049458s	Rattus norvegicus	2
-	10.1016/S0960-894X(97)10060-9	Unchecked	2

Data from ChEMBL 36 via Core Engine