SCHEMBL3363202

SCHEMBL3363202

c1ccc(OCN2CCCCC2)nc1

nearest known ligand 0.68

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 2/20 0.54
PTGS2 P35354 1/20 0.54
KCNA5 P22460 3/20 0.43
KCNE1 P15382 1/20 0.43
CYP2C19 P33261 1/20 0.42
HIF1A Q16665 1/20 0.42
ALDH1A1 P00352 1/20 0.42
CXCR1 P25024 1/20 0.41
SIGMAR1 Q99720 1/20 0.39
GRIN1 Q05586 1/20 0.39
GRIN2A Q12879 1/20 0.39
GRIN2B Q13224 1/20 0.39
DRD4 P21917 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
SCHEMBL5802568 0.98 LTA4H (0.55) LTA4HPTGS2KCNA5KCNE1CYP2C19
Hydrochloric Acid SCHEMBL7399157 0.96 LTA4H (0.54) LTA4HPTGS2KCNA5KCNE1CYP2C19
SCHEMBL1680020 0.95 LTA4H (0.51) LTA4HPTGS2KCNA5KCNE1CYP2C19
SCHEMBL31143565 0.83 LTA4H (0.71) LTA4HPTGS2
SCHEMBL29550011 0.81 LTA4H (0.61) LTA4HPTGS2CYP2C19
SCHEMBL29969794 0.81 LTA4H (0.61) LTA4HPTGS2CYP2C19
SCHEMBL12301687 0.81 LTA4H (0.73) LTA4HPTGS2
SCHEMBL11034175 0.74 LTA4H (0.50) LTA4HPTGS2ALDH1A1
SCHEMBL29876575 0.74 LTA4H (0.47) LTA4HPTGS2KCNA5ALDH1A1SIGMAR1
SCHEMBL4515268 0.74 KCNA5 (0.46) LTA4HPTGS2KCNA5KCNE1CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4438116-A Quinoxalinyloxy-amino-propanol compounds with blood pressure lowering and β-blocking properties, their use and pharmaceutical compositions containing them BOEHRINGER MANNHEIM GMBH (DE) 1984-03-20 US claimed
EP-0019918-B1 DERIVATIVES OF AMINO-PROPANOL, PROCESSES FOR PREPARING THEM AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM Roche Diagnostics GmbH (DE) 1983-09-07 EP claimed
US-7649015-B2 Cellular accumulation of phosphonate analogs of HIV protease inhibitor compounds GILEAD SCIENCES, INC. (US) 2010-01-19 US disclosed
US-20070010489-A1 Cellular accumulation of phosphonate analogs of hiv protease inhibitor compounds GILEAD SCIENCES, INC. 2007-01-11 US disclosed
EP-1711617-A1 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTICS COMPOUNDS GILEAD SCIENCES, INC. (US) 2006-10-18 EP disclosed
WO-2005064008-A9 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTIC COMPOUNDS GILEAD SCIENCES INC (US) 2006-09-28 WO disclosed
US-20050209197-A1 Cellular accumulation of phosphonate analogs of HIV protease inhibitor compounds GILEAD SCIENCES, INC. 2005-09-22 US disclosed
WO-2005064008-A1 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTIC COMPOUNDS GILEAD SCIENCES, INC. (US) 2005-07-14 WO disclosed
EP-1509537-A2 CELLULAR ACCUMULATION OF PHOSPHONATE ANALOGS OF HIV PROTEASE INHIBITOR COMPOUNDS AND THE COMPOUNDS AS SUCH GILEAD SCIENCES, INC. (US) 2005-03-02 EP disclosed
WO-2003090690-A2 CELLULAR ACCUMULATION OF PHOSPHONATE ANALOGS OF HIV PROTEASE INHIBITOR COMPOUNDS AND THE COMPOUNDS AS SUCH GILEAD SCIENCES, INC. (US) 2003-11-06 WO disclosed
EP-0019918-B1 DERIVATIVES OF AMINO-PROPANOL, PROCESSES FOR PREPARING THEM AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM Roche Diagnostics GmbH (DE) 1983-09-07 EP disclosed
US-4401820-A IN THE PRESENCE OF AN ACYCLIC ACID AND AN ALDEHYDE; STABILITY TANABE SEIYAKU CO., LTD. (JP) 1983-08-30 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 (2 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-20050209197-A1 Cellular accumulation of phosphonate analogs of HIV protease inhibitor compounds PPA1, PPME1, PNP LTA4H 1498/4885PTGS2 4129/4885KCNA5 4852/4885
US-20070010489-A1 Cellular accumulation of phosphonate analogs of hiv protease inhibitor compounds PPA1, PNP, PPME1 LTA4H 1533/4885PTGS2 4089/4885KCNA5 4825/4885

“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.