Compound Detail

CHEMBL1200847

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N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1200847
Phase	Preclinical
Structure Type	MOL
InChI Key	HPLUMRXCPMTSQW-DYVSEJHDSA-N
Parent Compound	CHEMBL1301
Active Moiety	CHEMBL1301

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

280.3

MW (Da)

2.13

ALogP

HBA

HBD

120.0

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H22N4O5S
MW	406.46
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	0.45

Activity Summary

IC50 7 meas. best 5.55

EC50 5 meas. best 6.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.28	6.28	529.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.85	5.85	1426.0	1
Ubiquitin-conjugating enzyme E2 N CHEMBL6089	IC50	5.55	5.495	2804.0	2
Streptokinase A CHEMBL1293228	EC50	5.48	5.09	3342.0	2
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	5.36	5.165	4360.0	2
Endoribonuclease toxin MazF CHEMBL1795096	EC50	5.32	5.32	4770.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.19	5.19	6440.0	1
Unchecked CHEMBL612545	IC50	4.98	4.885	10550.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	529.0	nM	6.28	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Streptococcus sp. 'group A'	EC50	=	1426.0	nM	5.85	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	2804.0	nM	5.55	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Streptokinase A	EC50	=	3342.0	nM	5.48	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	3611.0	nM	5.44	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	4360.0	nM	5.36	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Endoribonuclease toxin MazF	EC50	=	4770.0	nM	5.32	PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activ...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	6440.0	nM	5.19	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	10550.0	nM	4.98	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	10600.0	nM	4.97	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	16244.0	nM	4.79	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Streptokinase A	EC50	=	19957.0	nM	4.7	PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I...	-

Literature References

PubMed	DOI	Target Context	# Activities
22014548	10.1016/j.bmcl.2011.09.094	dTDP-4-dehydrorhamnose reductase	1

Data from ChEMBL 36 via Core Engine