Compound Detail

CHEMBL256470

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Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL256470
Phase	Preclinical
Structure Type	MOL
InChI Key	BPRNMVDTWIHULJ-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

500.5

MW (Da)

4.11

ALogP

HBA

HBD

78.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H23Cl2N5O2S2
MW	500.48
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-2.09

Activity Summary

IC50 9 meas. best 7.77

Ki 6 meas. best 6.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysophosphatidic acid receptor 2 CHEMBL3724	IC50	7.77	6.7033	17.0	3
Lysophosphatidic acid receptor 2 CHEMBL4523464	IC50	6.53	6.51	295.1	2
Kappa-type opioid receptor CHEMBL237	Ki	6.31	6.31	494.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.24	6.24	580.7	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	6.22	6.22	608.2	1
Translocator protein CHEMBL5742	Ki	6.1	6.1	799.1	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.02	6.02	958.3	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	5.7	5.7	1999.9	1
Lysophosphatidic acid receptor 4 CHEMBL5968	IC50	5.2	5.2	6309.6	1
Beta-3 adrenergic receptor CHEMBL246	Ki	5.05	5.05	8877.7	1
Lysophosphatidic acid receptor 1 CHEMBL3819	IC50	5.01	5.01	9772.4	1
Lysophosphatidic acid receptor 3 CHEMBL3250	IC50	4.41	4.41	38904.5	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	53.0	mL.min-1.kg-1	Mus musculus
F	0.23	%	Mus musculus
Fu	0.004	-	Homo sapiens
Fu	0.0065	-	Mus musculus
Fu	0.001	-	Mus musculus
T1/2	1.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysophosphatidic acid receptor 2	IC50	=	17.0	nM	7.77	Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequo...	18178086
Lysophosphatidic acid receptor 2	IC50	=	295.12	nM	6.53	Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as i...	37017110
Lysophosphatidic acid receptor 2	IC50	=	323.59	nM	6.49	Antagonist activity at LPA2 receptor expressed in C57BL/6 mouse primary alveolar...	37017110
Kappa-type opioid receptor	Ki	=	493.97	nM	6.31	PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati...	-
D(3) dopamine receptor	Ki	=	580.7	nM	6.24	PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio...	-
G-protein coupled receptor 35	IC50	=	608.24	nM	6.22	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35	-
Lysophosphatidic acid receptor 2	IC50	=	676.08	nM	6.17	Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as in...	37017110
Lysophosphatidic acid receptor 2	IC50	=	676.08	nM	6.17	Inhibition of LPA2 (unknown origin)	37683364
Translocator protein	Ki	=	799.1	nM	6.1	PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio...	-
Sigma non-opioid intracellular receptor 1	Ki	=	958.29	nM	6.02	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
Sigma intracellular receptor 2	Ki	=	1999.86	nM	5.7	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
Lysophosphatidic acid receptor 4	IC50	=	6309.57	nM	5.2	Antagonist activity at human LPA4 receptor expressed in CHO cells assessed as in...	37017110
Beta-3 adrenergic receptor	Ki	=	8877.69	nM	5.05	PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentrati...	-
Lysophosphatidic acid receptor 1	IC50	=	9772.37	nM	5.01	Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as in...	37017110
Lysophosphatidic acid receptor 3	IC50	=	38904.51	nM	4.41	Antagonist activity at human LPA3 receptor expressed in HeLa cells assessed as i...	37017110

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	346
-	10.6019/CHEMBL4689842	Fibroblast	345
-	10.6019/CHEMBL4689842	U2OS	345
-	10.6019/CHEMBL5724696	U2OS	24
37017110	10.1021/acs.jmedchem.2c02087	ADMET	12
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
37017110	10.1021/acs.jmedchem.2c02087	Lysophosphatidic acid receptor 2	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2

Data from ChEMBL 36 via Core Engine