(1Z)-2-[6-[[amino-[(Z)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine

Details

• Internal ID: a8d17836-7c0d-4a6e-834a-8583a61d8444
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes
• IUPAC Name: (1Z)-2-[6-[[amino-[(Z)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
• SMILES (Canonical): C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
• SMILES (Isomeric): C1=CC(=CC=C1N/C(=N\C(=NCCCCCCN=C(/N=C(\NC2=CC=C(C=C2)Cl)/N)N)N)/N)Cl
• InChI: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
• InChI Key: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
• Popularity: 79 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀Cl₂N₁₀
• Molecular Weight: 505.40 g/mol
• Exact Mass: 504.2031964 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 0.10

Synonyms

• 55-56-1
• SCHEMBL21496944

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	39810.7 nM	Potency	via CMAUP
CHEMBL2179	P04062	Beta-glucocerebrosidase	16343.3 nM	Potency	via CMAUP
CHEMBL4096	P04637	Cellular tumor antigen p53	7.9 nM	Potency	via CMAUP
CHEMBL3356	P05177	Cytochrome P450 1A2	15848.93 nM	AC50	via CMAUP
CHEMBL3622	P33261	Cytochrome P450 2C19	7943.28 nM	AC50	via CMAUP
CHEMBL3397	P11712	Cytochrome P450 2C9	15848.9 nM	Potency	via CMAUP
CHEMBL289	P10635	Cytochrome P450 2D6	7943.28 nM	AC50	via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	31622.8 nM; 31622.8 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL2362978	P43351	DNA repair protein RAD52 homolog	1700 nM	AC50	via CMAUP
CHEMBL5514	P42858	Huntingtin	14125.4 nM	Potency	via CMAUP
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	31622.8 nM	Potency	via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	25118.9 nM	Potency	via CMAUP
CHEMBL321	P14780	Matrix metalloproteinase 9	7630 nM	IC50	PMID: 20053563
CHEMBL333	P08253	Matrix metalloproteinase-2	7630 nM	IC50	PMID: 20053563
CHEMBL259	P32245	Melanocortin receptor 4	1997 nM	IC50	via CMAUP
CHEMBL1743126	Q96FL8	Multidrug and toxin extrusion protein 1	700 nM	IC50	PMID: 23241029
CHEMBL1743127	Q86VL8	Multidrug and toxin extrusion protein 2	500 nM	IC50	PMID: 23241029
CHEMBL2362980	Q06710	Paired box protein Pax-8	5690 nM	AC50	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	1778.3 nM; 35.5 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1741200	Q2TB90	Putative hexokinase HKDC1	8990 nM	IC50	via CMAUP
CHEMBL5685	O15245	Solute carrier family 22 member 1	210 nM	IC50	PMID: 23241029
CHEMBL1743122	O15244	Solute carrier family 22 member 2	400 nM	IC50	PMID: 23241029
CHEMBL2073673	O75751	Solute carrier family 22 member 3	410 nM	IC50	PMID: 23241029
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	15848.9 nM; 15848.9 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL6089	P61088	Ubiquitin-conjugating enzyme E2 N	3012 nM; 2197 nM	IC50; IC50	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.13%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.43%	86.92%
CHEMBL4530	P00488	Coagulation factor XIII	89.20%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.68%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.35%	90.24%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	87.08%	94.67%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	87.04%	95.52%
CHEMBL2721	P43005	Excitatory amino acid transporter 3	86.68%	93.50%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	85.65%	98.75%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.84%	93.81%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.23%	96.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.96%	92.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.59%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.85%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.64%	95.89%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.41%	95.48%

Plants that contains it

• Chaenomeles sinensis

Cross-Links

• PubChem: 5353524
• NPASS: NPC125416
• ChEMBL: CHEMBL790