Thr-His

Details

• Internal ID: df2657aa-927e-4fa1-9c05-fd7b742ec0e6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES (Canonical): CC(C(C(=O)NC(CC1=CN=CN1)C(=O)O)N)O
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N)O
• InChI: InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1
• InChI Key: WXVIGTAUZBUDPZ-DTLFHODZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆N₄O₄
• Molecular Weight: 256.26 g/mol
• Exact Mass: 256.11715500 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -1.77
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• L-threonyl-L-histidine
• CHEBI:73663
• threonylhistidine
• Threonyl-histidine
• TH dipeptide
• T-H Dipeptide
• Threoninylhistidine
• L-Thr-L-His
• L-Threoninyl-L-Histidine
• Threonine Histidine dipeptide
• Threonine-Histidine dipeptide
• CHEMBL2370581
• SCHEMBL21828615
• Q27143834
• T-H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7891	78.91%
Caco-2	-	0.8228	82.28%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5664	56.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.6917	69.17%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9422	94.22%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.7146	71.46%
CYP3A4 substrate	-	0.6179	61.79%
CYP2C9 substrate	-	0.7875	78.75%
CYP2D6 substrate	-	0.8080	80.80%
CYP3A4 inhibition	-	0.9237	92.37%
CYP2C9 inhibition	-	0.9456	94.56%
CYP2C19 inhibition	-	0.9470	94.70%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.9393	93.93%
CYP2C8 inhibition	-	0.8697	86.97%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6551	65.51%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9859	98.59%
Skin irritation	-	0.8091	80.91%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8145	81.45%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5345	53.45%
skin sensitisation	-	0.9174	91.74%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7962	79.62%
Acute Oral Toxicity (c)	III	0.6168	61.68%
Estrogen receptor binding	-	0.8067	80.67%
Androgen receptor binding	-	0.7210	72.10%
Thyroid receptor binding	-	0.6392	63.92%
Glucocorticoid receptor binding	+	0.7149	71.49%
Aromatase binding	+	0.5428	54.28%
PPAR gamma	-	0.6597	65.97%
Honey bee toxicity	-	0.9454	94.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.9445	94.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.84%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	96.15%	90.20%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.37%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.33%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.86%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.72%	92.29%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.98%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.16%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.28%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.20%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.57%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.39%	89.34%
CHEMBL3308	P55212	Caspase-6	81.14%	97.56%
CHEMBL255	P29275	Adenosine A2b receptor	81.00%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.93%	95.56%
CHEMBL5028	O14672	ADAM10	80.38%	97.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.14%	98.33%

Plants that contains it

• Paris polyphylla

Cross-Links

• PubChem: 9943049
• NPASS: NPC271573