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Valine

Valine

SCHEMBL2163336

CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O.CC(C)[C@H](N)C(=O)O.NCCCC[C@H](NNNC(=O)c1cc2ccccc2oc1=O)C(=O)O.O=C(O)[C@@H]1CCCN1

nearest known ligand 0.34

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

SLC5A2

The experimentally established mechanism targets of Valine. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAOB P27338 6/20 0.34
▸ MAOA P21397 3/20 0.34
▸ POLB P06746 1/20 0.32
▸ ACE2 Q9BYF1 1/20 0.32
▸ KDR P35968 1/20 0.32
▸ TUBB4A P04350 2/20 0.32
▸ TUBB P07437 2/20 0.32
▸ TUBA3C P0DPH7 2/20 0.32
▸ TUBA1B P68363 2/20 0.32
▸ TUBA4A P68366 2/20 0.32
▸ TUBB4B P68371 2/20 0.32
▸ TUBB3 Q13509 2/20 0.32
▸ TUBB2A Q13885 2/20 0.32
▸ TUBB8 Q3ZCM7 2/20 0.32
▸ TUBA3E Q6PEY2 2/20 0.32
▸ TUBA1A Q71U36 2/20 0.32
▸ TUBA1C Q9BQE3 2/20 0.32
▸ TUBB6 Q9BUF5 2/20 0.32
▸ TUBB2B Q9BVA1 2/20 0.32
▸ TUBB1 Q9H4B7 2/20 0.32

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
Histidine SCHEMBL2164028 0.93 MAOB (0.33) MAOBMAOAPOLBACE2KDR
Phenylalanine SCHEMBL2162812 0.85 KDR (0.38) MAOBMAOAPOLBACE2KDR
Lysine SCHEMBL2163339 0.80 C5AR1 (0.33) TUBB4ATUBBTUBA3CTUBA1BTUBA4A
Histidine SCHEMBL2164030 0.74 GHSR (0.34) ACE2TUBB4ATUBBTUBA3CTUBA1B
Histidine SCHEMBL17685559 0.71 GSR (0.33) —
Phenylalanine SCHEMBL8810515 0.68 ALPI (0.38) ACE2REN
Histidine SCHEMBL27660746 0.68 SLC7A5 (0.31) —
Valine SCHEMBL7694394 0.68 ITGB3 (0.37) ALDH1A1KDM4E
Arginine SCHEMBL27090217 0.68 TUBB4A (0.36) MAOBTUBB4ATUBBTUBA3CTUBA1B
Histidine SCHEMBL23831122 0.67 GSR (0.39) —

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 43 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1744755-B1 COMPOUNDS AND COMPOSITIONS AS CATHEPSIN S INHIBITORS IRM LLC (BM) 2012-12-05 — — EP disclosed
US-8268996-B2 Compounds and compositions as cathepsin S inhibitors IRM LLC (BM) 2012-09-18 — — US disclosed
US-20110245243-A1 COMPOUNDS AND COMPOSITIONS AS CATHEPSIN S INHIBITORS NOVARTIS AG 2011-10-06 — — US disclosed
US-7985749-B2 Compounds and compositions as cathepsin S inhibitors NOVARTIS AG (CH) 2011-07-26 — — US disclosed
US-20100204200-A1 INHIBITORS OF CATHEPSIN S IRM LLC (BM) 2010-08-12 — — US disclosed
US-7732449-B2 Inhibitors of cathepsin S IRM LLC (BM) 2010-06-08 — — US disclosed
EP-1658267-B1 INHIBITORS OF CATHEPSIN S IRM LLC (BM) 2009-10-14 — — EP disclosed
EP-1744755-A4 COMPOUNDS AND COMPOSITIONS AS CATHEPSIN S INHIBITORS IRM LLC (BM) 2009-07-15 — — EP disclosed
US-20090137570-A1 INHIBITORS OF CATHEPSIN S IRM LLC (BM) 2009-05-28 — — US disclosed
US-7507755-B2 Inhibitors of cathepsin s IRM LLC (BM) 2009-03-24 — — US disclosed
US-20050107368-A1 Selective in presence of at least one other cathepsin isozyme; such as 1-(5,6-dichloro-benzimidazol-1-ylmethyl)-3,3-dimethyl-butyl [2-(5-fluoro-2,3-dihydro-indol-1-yl)-1-hydroxymethyl-ethyl]carbamate IRM LLC (BM) 2005-05-19 — — US disclosed
WO-2005039496-A2 INHIBITORS OF CATHEPSIN S IRM LLC (BM) 2005-05-06 — — WO disclosed
WO-2005034848-A2 INHIBITORS OF CATHEPSIN S IRM LLC (BM) 2005-04-21 — — WO disclosed
US-20050049244-A1 Inhibitors of cathepsin S IRM LLC (BM) 2005-03-03 — — US disclosed
WO-2005018568-A2 INHIBITORS OF CATHEPSIN S IRM LLC (BM) 2005-03-03 — — WO disclosed
WO-2004112709-A2 INHIBITORS OF CATHEPSIN S IRM LLC (BM) 2004-12-29 — — WO disclosed
US-20040248887-A1 Inhibitors of cathepsin S IRM LLC (BM) 2004-12-09 — — US disclosed
WO-2004084842-A2 INHIBITORS OF CATHEPSIN S IRM LLC (BM) 2004-10-07 — — WO disclosed
WO-2004084843-A2 INHIBITORS OF CATHEPSIN S IRM LLC (BM) 2004-10-07 — — WO disclosed
US-20040198780-A1 Inhibitors of cathepsin S IRM LLC (BM) 2004-10-07 — — US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (7 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090137570-A1 INHIBITORS OF CATHEPSIN S CTSS, CTSB, CTSZ MAOB 1172/4885MAOA 1496/4885POLB 3373/4885
US-20050107368-A1 Selective in presence of at least one other cathepsin isozyme; such as 1-(5,6-dichloro-benzimidazol-1-ylmethyl)-3,3-dimethyl-butyl [2-(5-fluoro-2,3-dihydro-indol-1-yl)-1-hydroxymethyl-ethyl]carbamate CTSS, CTSZ, CTSV MAOB 406/4885MAOA 351/4885POLB 4131/4885
US-20050049244-A1 Inhibitors of cathepsin S CTSS, CTSB, CTSZ MAOB 1172/4885MAOA 1496/4885POLB 3373/4885
US-20040248887-A1 Inhibitors of cathepsin S CTSS, CTSB, CTSZ MAOB 1172/4885MAOA 1496/4885POLB 3373/4885
US-20040198780-A1 Inhibitors of cathepsin S CTSS, CTSK, CTSE MAOB 1071/4885MAOA 1169/4885POLB 3103/4885
US-20110245243-A1 COMPOUNDS AND COMPOSITIONS AS CATHEPSIN S INHIBITORS CTSS, CTSB, CTSF MAOB 787/4885MAOA 1005/4885POLB 1647/4885
US-20100204200-A1 INHIBITORS OF CATHEPSIN S CTSS, CTSE, CTSV MAOB 394/4885MAOA 548/4885POLB 3556/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.