SCHEMBL5145083

SCHEMBL5145083

COc1cc(CC(N)=O)ccc1OCCNCCCc1cccc(C(F)(F)F)c1

nearest known ligand 0.59

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.59
TDP1 Q9NUW8 1/20 0.59
ADRB2 P07550 5/20 0.52
CTSD P07339 2/20 0.47
DRD2 P14416 2/20 0.47
DRD1 P21728 2/20 0.47
DRD4 P21917 2/20 0.47
DRD3 P35462 2/20 0.47
LMNA P02545 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
MTNR1A P48039 3/20 0.46
MTNR1B P49286 3/20 0.46
HDAC1 Q13547 1/20 0.44
HDAC8 Q9BY41 1/20 0.44
PTGER1 P34995 1/20 0.44
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44

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
SCHEMBL5945498 0.89 ADRB2 (0.48) KDM4ETDP1ADRB2DRD2DRD1
SCHEMBL5945449 0.88 ADRB2 (0.61) KDM4EADRB2DRD2DRD1DRD4
SCHEMBL7174310 0.87 ADRB2 (0.55) ADRB2DRD2DRD1DRD4DRD3
SCHEMBL5143595 0.87 MTNR1A (0.60) ADRB2DRD2DRD1DRD4DRD3
SCHEMBL5143465 0.85 ALDH1A1 (0.46) KDM4ETDP1LMNASMN1; SMN2HDAC1
SCHEMBL5945442 0.83 ADRB2 (0.55) KDM4EADRB2DRD2DRD1DRD4
SCHEMBL5145319 0.83 ADRB2 (0.58) ADRB2DRD2DRD1DRD4DRD3
SCHEMBL5145075 0.83 KDM4E (0.53) KDM4ETDP1CTSDMTNR1AMTNR1B
SCHEMBL7174320 0.82 ADRB2 (0.54) KDM4EADRB2DRD2DRD1DRD4
SCHEMBL5945527 0.82 ADRB2 (0.53) KDM4EADRB2DRD2DRD1DRD4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1697303-A4 CATALYTIC HYDROGENATION OF NITRILES TO PRODUCE CAPSAICINOID DERIVATIVES AND AMINE COMPOUNDS, AND METHODS FOR PURIFIYING AND OBTAINING THE POLYMORPHS THEREOF STIEFEL LABORATORIES (US) 2007-07-04 EP disclosed
EP-1697303-A1 CATALYTIC HYDROGENATION OF NITRILES TO PRODUCE CAPSAICINOID DERIVATIVES AND AMINE COMPOUNDS, AND METHODS FOR PURIFIYING AND OBTAINING THE POLYMORPHS THEREOF STIEFEL LABORATORIES, INC. (US) 2006-09-06 EP disclosed
US-20060047171-A1 Catalytic hydrogenation of nitriles to produce capsaicinoid derivatives and amine compounds, and methods for purifying and obtaining the polymorphs thereof STIEFEL LABORATORIES, INC. 2006-03-02 US disclosed
WO-2005068414-A1 CATALYTIC HYDROGENATION OF NITRILES TO PRODUCE CAPSAICINOID DERIVATIVES AND AMINE COMPOUNDS, AND METHODS FOR PURIFIYING AND OBTAINING THE POLYMORPHS THEREOF STIEFEL LABORATORIES, INC. (US) 2005-07-28 WO disclosed
EP-0525360-B1 Novel phenylacetamide derivatives and processes for the preparation thereof KOREA RES INST CHEM TECH (KR) 1998-03-25 EP disclosed
US-5242944-A Analgesics or antiinflammatory agents KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 1993-09-07 US disclosed
EP-0525360-A2 Novel phenylacetamide derivatives and processes for the preparation thereof KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 1993-02-03 EP 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 (1 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-20060047171-A1 Catalytic hydrogenation of nitriles to produce capsaicinoid derivatives and amine compounds, and methods for purifying and obtaining the polymorphs thereof HPD, HNMT, PRPH KDM4E 1297/4885TDP1 1745/4885ADRB2 722/4885

“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.