Compound Detail

CHEMBL1526855

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CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1526855
Phase	Preclinical
Structure Type	MOL
InChI Key	NVNGUFUOKYOUJL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

331.8

MW (Da)

3.70

ALogP

HBA

HBD

54.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H18ClNO3
MW	331.80
Aromatic Rings	1
Heavy Atoms	23
NP-Likeness	-0.54

Activity Summary

IC50 20 meas. best 6.13

EC50 9 meas. best 5.93

Ki 1 meas. best 6.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine kinase 1 CHEMBL4394	Ki	6.52	6.52	300.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	6.13	5.785	745.0	2
CHO CHEMBL613853	IC50	6.1	6.1	801.9	1
Protein RecA CHEMBL1741171	EC50	5.93	5.93	1180.0	1
Unchecked CHEMBL612545	EC50	5.74	5.235	1833.0	4
Sphingosine kinase 1 CHEMBL4394	IC50	5.7	5.7	2000.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.69	5.69	2033.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.51	5.51	3120.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.46	5.46	3511.0	1
Unchecked CHEMBL612545	IC50	5.45	5.2267	3536.0	3
G-protein coupled receptor 55 CHEMBL1075322	IC50	5.34	5.34	4547.0	1
Beta Lactamase CHEMBL1293246	IC50	5.28	5.28	5301.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.27	5.27	5320.0	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.25	5.25	5552.8	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.16	5.16	6916.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	5.15	5.07	7150.0	2
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.12	5.12	7680.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.09	5.09	8177.0	1
Streptokinase A CHEMBL1293228	EC50	5.03	5.03	9361.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.02	5.02	9504.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	4.84	4.84	14450.1	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.71	4.71	19540.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine kinase 1	Ki	=	300.0	nM	6.52	Inhibition of SphK1 (unknown origin) assessed as inhibition constant	33454547
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	745.0	nM	6.13	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
CHO	IC50	=	801.9	nM	6.1	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Protein RecA	EC50	=	1180.0	nM	5.93	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	EC50	=	1833.0	nM	5.74	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Sphingosine kinase 1	IC50	=	2000.0	nM	5.7	Inhibition of recombinant human SphK1 using NBD-sphingosine as substrate after 2...	28408190
Sphingosine 1-phosphate receptor 4	IC50	=	2033.0	nM	5.69	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Apoptotic protease-activating factor 1	IC50	=	3120.0	nM	5.51	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	EC50	=	3257.0	nM	5.49	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Toll-like receptor 9	IC50	=	3511.0	nM	5.46	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Unchecked	IC50	=	3536.0	nM	5.45	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	3650.0	nM	5.44	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Unchecked	IC50	=	4610.0	nM	5.34	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
G-protein coupled receptor 55	IC50	=	4547.03	nM	5.34	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
Beta Lactamase	IC50	=	5301.0	nM	5.28	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
X-box-binding protein 1	IC50	=	5320.0	nM	5.27	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
G-protein coupled receptor 35	IC50	=	5552.76	nM	5.25	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte...	-
Streptococcus sp. 'group A'	EC50	=	6916.0	nM	5.16	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Hexokinase HKDC1	IC50	=	7150.0	nM	5.15	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	7680.0	nM	5.12	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-

Literature References

PubMed	DOI	Target Context	# Activities
28408190	10.1016/j.bmc.2017.03.059	Sphingosine kinase 1	1
28408190	10.1016/j.bmc.2017.03.059	Sphingosine kinase 2	1
28408190	10.1016/j.bmc.2017.03.059	Unchecked	1
33454547	10.1016/j.ejmech.2021.113164	Sphingosine kinase 1	1

Data from ChEMBL 36 via Core Engine