PlantaeDB Logo
Login Sign-up

2-[(6-bromo-1H-indole-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID fe2d5810-4d4b-4c97-a11c-6b09d2b8b951
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives
IUPAC Name 2-[(6-bromo-1H-indole-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H13BrN4O3/c16-8-1-2-10-11(6-18-12(10)3-8)14(21)20-13(15(22)23)4-9-5-17-7-19-9/h1-3,5-7,13,18H,4H2,(H,17,19)(H,20,21)(H,22,23)
InChI Key FZDXEGZWBPGVQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H13BrN4O3
Molecular Weight 377.19 g/mol
Exact Mass 376.01710 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 3
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[(6-bromo-1H-indole-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9384 93.84%
Caco-2 - 0.7840 78.40%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5629 56.29%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.7391 73.91%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.4781 47.81%
P-glycoprotein inhibitior - 0.9236 92.36%
P-glycoprotein substrate - 0.6643 66.43%
CYP3A4 substrate + 0.5079 50.79%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.8753 87.53%
CYP3A4 inhibition - 0.7317 73.17%
CYP2C9 inhibition - 0.8169 81.69%
CYP2C19 inhibition - 0.8483 84.83%
CYP2D6 inhibition - 0.8104 81.04%
CYP1A2 inhibition - 0.6777 67.77%
CYP2C8 inhibition + 0.5382 53.82%
CYP inhibitory promiscuity - 0.8067 80.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7522 75.22%
Carcinogenicity (trinary) Non-required 0.6728 67.28%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9878 98.78%
Skin irritation - 0.8064 80.64%
Skin corrosion - 0.9575 95.75%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6804 68.04%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5369 53.69%
skin sensitisation - 0.8897 88.97%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8668 86.68%
Acute Oral Toxicity (c) III 0.6515 65.15%
Estrogen receptor binding - 0.5085 50.85%
Androgen receptor binding + 0.6471 64.71%
Thyroid receptor binding - 0.6316 63.16%
Glucocorticoid receptor binding + 0.6583 65.83%
Aromatase binding + 0.7234 72.34%
PPAR gamma + 0.5225 52.25%
Honey bee toxicity - 0.8466 84.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7574 75.74%
Fish aquatic toxicity + 0.6624 66.24%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 98.06% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.98% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.00% 81.11%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 93.82% 92.80%
CHEMBL202 P00374 Dihydrofolate reductase 91.44% 89.92%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 89.39% 87.50%
CHEMBL2535 P11166 Glucose transporter 89.04% 98.75%
CHEMBL2581 P07339 Cathepsin D 89.02% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 88.52% 90.20%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 87.22% 93.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.99% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.15% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.11% 97.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.05% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.73% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 84.32% 90.17%
CHEMBL1781 P11387 DNA topoisomerase I 83.91% 97.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.19% 89.62%
CHEMBL255 P29275 Adenosine A2b receptor 82.39% 98.59%
CHEMBL1811 P34995 Prostanoid EP1 receptor 82.27% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.05% 91.11%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.83% 82.86%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.51% 93.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.22% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.99% 99.23%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 85170935
LOTUS LTS0167762
wikiData Q105004875