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

Details

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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

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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

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55-56-1
SCHEMBL21496944

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Chaenomeles sinensis

Cross-Links

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PubChem 5353524
NPASS NPC125416
ChEMBL CHEMBL790