Compound Detail

CHEMBL1610049

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C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1610049
Phase	Preclinical
Structure Type	MOL
InChI Key	XFZISNSMDWZRLJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

412.5

MW (Da)

3.53

ALogP

HBA

HBD

67.9

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H24N2O4S
MW	412.51
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-1.37

Activity Summary

IC50 14 meas. best 7.02

EC50 5 meas. best 6.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.02	5.8375	96.0	4
Jurkat CHEMBL397	IC50	6.64	6.64	230.0	1
5637 CHEMBL612565	IC50	6.52	6.52	300.0	1
NCI/ADR-RES CHEMBL613829	IC50	6.52	6.52	300.0	1
MDA-MB-435 CHEMBL614697	IC50	6.3	6.3	500.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	6.16	6.16	692.0	1
Unchecked CHEMBL612545	EC50	5.85	5.5433	1420.0	3
HEY CHEMBL613869	IC50	5.82	5.82	1500.0	1
HT-29 CHEMBL384	IC50	5.8	5.8	1600.0	1
Protein RecA CHEMBL1741171	EC50	5.61	5.61	2460.0	1
HCT-116 CHEMBL394	IC50	5.33	5.285	4700.0	2
X-box-binding protein 1 CHEMBL1741176	IC50	5.32	5.32	4740.0	1
UMUC3 CHEMBL612799	IC50	5.24	5.24	5700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	96.0	nM	7.02	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Unchecked	IC50	=	219.0	nM	6.66	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both...	-
Jurkat	IC50	=	230.0	nM	6.64	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
NCI/ADR-RES	IC50	=	300.0	nM	6.52	Cytotoxicity against human NCI/ADR-RES cells after 72 hrs by MTT assay	21443194
5637	IC50	=	300.0	nM	6.52	Cytotoxicity against human 5637 cells after 72 hrs by MTT assay	21443194
MDA-MB-435	IC50	=	500.0	nM	6.3	Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay	21443194
Heat shock factor protein 1	EC50	=	692.0	nM	6.16	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	1420.0	nM	5.85	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
HEY	IC50	=	1500.0	nM	5.82	Cytotoxicity against human HEY cells after 72 hrs by MTT assay	21443194
HT-29	IC50	=	1600.0	nM	5.8	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21443194
Protein RecA	EC50	=	2460.0	nM	5.61	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	3850.0	nM	5.42	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
Unchecked	EC50	=	3994.0	nM	5.4	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	4126.0	nM	5.38	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
HCT-116	IC50	=	4700.0	nM	5.33	Cytotoxicity against p53 deficient human HCT116 cells expressing p53 after 72 hr...	21443194
X-box-binding protein 1	IC50	=	4740.0	nM	5.32	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
HCT-116	IC50	=	5700.0	nM	5.24	Cytotoxicity against human HCT116 cells expressing p53 after 72 hrs by MTT assay	21443194
UMUC3	IC50	=	5700.0	nM	5.24	Cytotoxicity against human UM-UC-3 cells after 72 hrs by MTT assay	21443194
Unchecked	IC50	=	55600.0	nM	4.25	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of both...	-

Literature References

PubMed	DOI	Target Context	# Activities
21443194	10.1021/jm101655d	MDA-MB-435	2
21443194	10.1021/jm101655d	HCT-116	2
21443194	10.1021/jm101655d	5637	1
21443194	10.1021/jm101655d	NCI/ADR-RES	1
21443194	10.1021/jm101655d	HT-29	1
21443194	10.1021/jm101655d	HEY	1
21443194	10.1021/jm101655d	UMUC3	1
21443194	10.1021/jm101655d	No relevant target	1

Data from ChEMBL 36 via Core Engine