Compound Detail

CHEMBL1213161

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1213161
Phase	Preclinical
Structure Type	MOL
InChI Key	LSLGFOPEQVZRFS-DOQYSHEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

712.4

MW (Da)

-6.96

ALogP

HBA

HBD

401.5

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 9.48

EC50 1 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804	Kd	9.48	8.7133	0.3	3
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 CHEMBL2804	EC50	7.68	7.68	21.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	0.33	nM	9.48	Displacement of [3H]IP3 from rat recombinant IP3R1 binding core residue (224-604...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	2.81	nM	8.55	Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed ...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	Kd	=	7.82	nM	8.11	Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chic...	19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	EC50	=	21.0	nM	7.68	Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assess...	19668195

PubMed	DOI	Target Context	# Activities
19668195	10.1038/nchembio.195	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	6

Data from ChEMBL 36 via Core Engine