SCHEMBL3962898

SCHEMBL3962898

Nc1c(Br)cc(C(=O)[C@H](CC(=O)O)CN2CCC(c3ccncc3)CC2)cc1Br

nearest known ligand 0.38

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 3/20 0.38
SLC18A3 Q16572 4/20 0.36
LMNA P02545 2/20 0.36
TRPV6 Q9H1D0 1/20 0.35
GSK3B P49841 1/20 0.35
PRCP P42785 3/20 0.35
NAMPT P43490 1/20 0.35
SIGMAR1 Q99720 1/20 0.34
ACHE P22303 2/20 0.33

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
SCHEMBL3962892 1.00 HRH3 (0.38) HRH3SLC18A3LMNATRPV6GSK3B
SCHEMBL6597727 0.89 HRH3 (0.40) HRH3SLC18A3LMNAGSK3BPRCP
SCHEMBL3962901 0.77 SLC18A3 (0.38) HRH3SLC18A3LMNAPRCPNAMPT
SCHEMBL3962085 0.77 CALCRL (0.45)
SCHEMBL3962088 0.77 CALCRL (0.45)
SCHEMBL7719212 0.71 SLC6A4 (0.48) HRH3LMNASIGMAR1
SCHEMBL3960490 0.69 SMYD3 (0.47) LMNA
Hydrochloric Acid SCHEMBL9811414 0.66 SIGMAR1 (0.56) HRH3SLC18A3LMNAPRCPSIGMAR1
SCHEMBL4706551 0.65 JAK2 (0.48) HRH3LMNATRPV6
SCHEMBL7161816 0.65 NAMPT (0.38) HRH3SLC18A3LMNAPRCPNAMPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2009-06-25 US disclosed
US-7498325-B2 Modified amino acids, pharmaceuticals containing these compounds and method for their production KARL THOMAS GMBH (DE) 2009-03-03 US disclosed
EP-1440976-B1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production BOEHRINGER INGELHEIM PHARMA (DE) 2008-07-23 EP disclosed
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2004-10-28 US disclosed
EP-1440976-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-07-28 EP disclosed
EP-0927192-B1 MODIFIED AMINOACIDS, PHARMACEUTICALS CONTAINING THESE COMPOUNDS AND METHOD FOR THEIR PRODUCTION BOEHRINGER INGELHEIM PHARMA (DE) 2004-05-12 EP disclosed
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production RUDOLF KLAUS (DE) 2003-04-10 US disclosed
US-6344449-B1 HEADACHE AND MORPHINE DEPENDENCE DR. KARL THOMAE GMBH (DE) 2002-02-05 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-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, CHRM1, SRMS HRH3 14/4885SLC18A3 129/4885LMNA 1992/4885
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 HRH3 65/4885SLC18A3 147/4885LMNA 2240/4885
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS HRH3 30/4885SLC18A3 104/4885LMNA 2510/4885

“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.