Tambjamine A

Details

• Internal ID: 4497b7b1-7399-4a17-8cde-1627d11c864e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
• IUPAC Name: [3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine
• InChI: InChI=1S/C10H11N3O/c1-14-10-5-8(13-9(10)6-11)7-3-2-4-12-7/h2-6,11-13H,1H3
• InChI Key: TYAYSLOZEHMAII-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁N₃O
• Molecular Weight: 189.21 g/mol
• Exact Mass: 189.090211983 g/mol
• Topological Polar Surface Area (TPSA): 64.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 54NXH97KX7
• SCHEMBL16431350
• 85850-00-6
• (Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methanamine
• (1Z)-1-[3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene]methanamine
• Methanamine, 1-[3-methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene]-,

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	-	0.6285	62.85%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7769	77.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6120	61.20%
P-glycoprotein inhibitior	-	0.9580	95.80%
P-glycoprotein substrate	-	0.8423	84.23%
CYP3A4 substrate	-	0.5814	58.14%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.7286	72.86%
CYP3A4 inhibition	-	0.8020	80.20%
CYP2C9 inhibition	-	0.8292	82.92%
CYP2C19 inhibition	-	0.5540	55.40%
CYP2D6 inhibition	-	0.7234	72.34%
CYP1A2 inhibition	+	0.7495	74.95%
CYP2C8 inhibition	-	0.5856	58.56%
CYP inhibitory promiscuity	+	0.6679	66.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8108	81.08%
Carcinogenicity (trinary)	Non-required	0.4824	48.24%
Eye corrosion	-	0.9782	97.82%
Eye irritation	+	0.8974	89.74%
Skin irritation	-	0.8108	81.08%
Skin corrosion	-	0.8521	85.21%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5970	59.70%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8595	85.95%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6077	60.77%
Acute Oral Toxicity (c)	III	0.5590	55.90%
Estrogen receptor binding	+	0.7092	70.92%
Androgen receptor binding	-	0.7887	78.87%
Thyroid receptor binding	-	0.4885	48.85%
Glucocorticoid receptor binding	-	0.6601	66.01%
Aromatase binding	+	0.6986	69.86%
PPAR gamma	-	0.5689	56.89%
Honey bee toxicity	-	0.8692	86.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	-	0.6790	67.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.72%	93.99%
CHEMBL2535	P11166	Glucose transporter	88.61%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.92%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.77%	98.95%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	84.21%	89.32%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.60%	85.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.19%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.17%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135610508
• LOTUS: LTS0144667
• wikiData: Q104398016