Compound Detail

CHEMBL1727678

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COc1cc(N(C)C)ccc1C=c1c2ccccc2n2c1cc(-c1ccccc1)[n+]2C.O=S(=O)([O-])C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1727678
Phase	Preclinical
Structure Type	MOL
InChI Key	OTUQBJVZQSQBAC-UHFFFAOYSA-M
Parent Compound	CHEMBL1740438
Active Moiety	CHEMBL1740438

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

4.21

ALogP

HBA

HBD

20.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.84	5.28	1430.0	2
COUP transcription factor 2 CHEMBL1961790	IC50	5.31	5.31	4890.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.04	5.04	9080.0	1
Prothrombin CHEMBL4471	IC50	4.93	4.93	11800.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.84	4.84	14600.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.6	4.6	24900.0	1
Tegument protein VP16 CHEMBL4218	IC50	4.58	4.58	26280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1430.0	nM	5.84	PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule i...	-
COUP transcription factor 2	IC50	=	4890.0	nM	5.31	PubChem BioAssay. Luminescence-based cell-based high throughput dose response as...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	9080.0	nM	5.04	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Prothrombin	IC50	=	11800.0	nM	4.93	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
Matrix metalloproteinase-14	IC50	=	14600.0	nM	4.84	PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule i...	-
Unchecked	IC50	=	19197.0	nM	4.72	PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	24900.0	nM	4.6	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
Tegument protein VP16	IC50	=	26280.0	nM	4.58	PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc...	-

Data from ChEMBL 36 via Core Engine