Compound Detail

CHEMBL1401747

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O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1401747
Phase	Preclinical
Structure Type	MOL
InChI Key	LVHBCOYAXHVCRP-LFXCGDNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

2.78

ALogP

HBA

HBD

75.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SUMO-activating enzyme CHEMBL2095174	IC50	6.28	5.745	530.0	2
Unchecked CHEMBL612545	IC50	5.92	5.46	1198.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.29	5.29	5083.5	1
Cysteine protease ATG4B CHEMBL1741221	IC50	4.96	4.96	11100.0	1
Guanyl-specific ribonuclease T1 CHEMBL1075043	IC50	4.91	4.91	12276.0	1
Intestinal-type alkaline phosphatase CHEMBL3151	IC50	4.87	4.87	13500.0	1
Likely tRNA 2'-phosphotransferase CHEMBL1293308	IC50	4.86	4.86	13977.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SUMO-activating enzyme	IC50	=	530.0	nM	6.28	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
Unchecked	IC50	=	1198.0	nM	5.92	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	5083.49	nM	5.29	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
SUMO-activating enzyme	IC50	=	6100.0	nM	5.21	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-
Unchecked	IC50	=	9940.0	nM	5.0	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Cysteine protease ATG4B	IC50	=	11100.0	nM	4.96	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Guanyl-specific ribonuclease T1	IC50	=	12276.0	nM	4.91	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of tRNA 2'-phosphotransferas...	-
Intestinal-type alkaline phosphatase	IC50	=	13500.0	nM	4.87	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Likely tRNA 2'-phosphotransferase	IC50	=	13977.0	nM	4.86	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-

Data from ChEMBL 36 via Core Engine