Compound Detail

CHEMBL1330113

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Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1330113
Phase	Preclinical
Structure Type	MOL
InChI Key	AVRXPIQGQAHQTQ-UHFFFAOYSA-N
Parent Compound	CHEMBL790
Active Moiety	CHEMBL790

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

505.5

MW (Da)

4.18

ALogP

HBA

HBD

167.6

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H31Cl3N10
MW	541.92
Aromatic Rings	2
Heavy Atoms	34
NP-Likeness	-0.36

Activity Summary

EC50 18 meas. best 6.51

IC50 15 meas. best 5.81

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.51	5.4725	308.0	12
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.29	6.29	517.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.13	5.55	741.0	3
Streptokinase A CHEMBL1293228	EC50	6.1	6.1	789.0	1
Melanocortin receptor 4 CHEMBL259	IC50	5.81	5.81	1547.0	1
Streptococcus CHEMBL612313	EC50	5.68	5.68	2091.0	1
Unchecked CHEMBL612545	IC50	5.49	5.1123	3245.0	13
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	4.92	4.92	12100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	308.0	nM	6.51	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Unchecked	EC50	=	332.0	nM	6.48	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Streptococcus sp. 'group A'	EC50	=	517.0	nM	6.29	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	EC50	=	635.0	nM	6.2	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	741.0	nM	6.13	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Streptokinase A	EC50	=	789.0	nM	6.1	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
ATP-dependent molecular chaperone HSP82	EC50	=	1508.0	nM	5.82	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Melanocortin receptor 4	IC50	=	1547.0	nM	5.81	PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo...	-
Unchecked	EC50	=	1620.0	nM	5.79	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Streptococcus	EC50	=	2091.0	nM	5.68	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	EC50	=	3040.0	nM	5.52	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	3090.0	nM	5.51	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	3245.0	nM	5.49	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	EC50	=	3500.0	nM	5.46	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	3889.0	nM	5.41	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	5200.0	nM	5.28	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	5400.0	nM	5.27	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	5400.0	nM	5.27	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	5500.0	nM	5.26	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Unchecked	IC50	=	7690.0	nM	5.11	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-

Data from ChEMBL 36 via Core Engine