Hexanoate

Hexanoate

SCHEMBL3283574

CCCCCC(=O)O.Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]

nearest known ligand 0.52

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STK17A Q9UEE5 3/20 0.52
MAPT P10636 5/20 0.45
MEN1 O00255 1/20 0.45
CYP1A2 P05177 1/20 0.45
CYP3A4 P08684 1/20 0.45
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 1/20 0.45
KMT2A Q03164 1/20 0.45
MCL1 Q07820 1/20 0.45
PTK2B Q14289 1/20 0.45
GSK3B P49841 5/20 0.45
GSK3A P49840 4/20 0.45
AURKA O14965 2/20 0.45
NPC1 O15118 3/20 0.45
SIRT5 Q9NXA8 1/20 0.41
MAPK1 P28482 3/20 0.41
POLB P06746 1/20 0.41
RECQL P46063 1/20 0.39
RAB9A P51151 1/20 0.39
BLM P54132 1/20 0.39

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
Phenyl Propionic Acid SCHEMBL3290703 0.84 GSK3B (0.54) STK17AMAPTMEN1CYP1A2CYP3A4
SCHEMBL3286605 0.80 STK17A (0.74) STK17AMAPTMEN1CYP1A2CYP3A4
SCHEMBL5408700 0.75 STK17A (0.80) STK17AMAPTMEN1CYP1A2CYP3A4
SCHEMBL1916711 0.72 STK17A (0.57) STK17AMAPTMEN1CYP1A2CYP3A4
SCHEMBL4450229 0.72 STK17A (0.45) STK17AMAPTMEN1CYP1A2CYP3A4
SCHEMBL1916430 0.70 STK17A (0.68) STK17AMAPTMEN1CYP1A2CYP3A4
SCHEMBL1917188 0.70 MAPT (0.57) STK17AMAPTMEN1CYP1A2CYP3A4
SCHEMBL3285346 0.70 MAPT (0.57) STK17AMAPTMEN1CYP1A2CYP3A4
SCHEMBL1917524 0.70 STK17A (0.68) STK17AMAPTMEN1CYP1A2CYP3A4
SCHEMBL1916414 0.70 STK17A (0.45) STK17AMAPTMEN1CYP1A2CYP3A4

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8420630-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2013-04-16 US disclosed
US-20100152167-A1 PYRIMIDINE DERIVATIVES BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-17 US disclosed
US-7709480-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-04 US disclosed
US-7173028-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2007-02-06 US disclosed
US-20060100211-A1 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2006-05-11 US disclosed
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-09-11 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 (3 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-20060100211-A1 Pyrimidine derivatives TYMP, TYMS, DPYD STK17A 1083/4885MAPT 2061/4885MEN1 3444/4885
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases COL1A1, MKI67, INSR STK17A 2304/4885MAPT 3134/4885MEN1 591/4885
US-20100152167-A1 PYRIMIDINE DERIVATIVES TYMP, TYMS, DPYD STK17A 1083/4885MAPT 2061/4885MEN1 3444/4885

“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.