SCHEMBL4865356

SCHEMBL4865356

CNc1c([N+](=O)[O-])ccc(SC2CCN(C)CC2)c1Cl

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.42
HTR2C P28335 1/20 0.42
HTR2B P41595 1/20 0.42
NOS3 P29474 1/20 0.41
NOS1 P29475 1/20 0.41
NOS2 P35228 1/20 0.41
MAPT P10636 4/20 0.40
HPGD P15428 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.36
USP7 Q93009 2/20 0.36
USP47 Q96K76 2/20 0.36
VCAM1 P19320 1/20 0.35
LMNA P02545 1/20 0.35
FAAH O00519 1/20 0.34
MGLL Q99685 1/20 0.34
SIRT6 Q8N6T7 3/20 0.34
KMT2A Q03164 2/20 0.34
HTR6 P50406 1/20 0.34
MAPK1 P28482 1/20 0.33
L3MBTL1 Q9Y468 1/20 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
SCHEMBL5635326 0.85 HPGD (0.35) HTR2AHTR2CHTR2BNOS3NOS1
SCHEMBL4869957 0.83 HTR2A (0.44) HTR2AHTR2CHTR2BNOS3NOS1
SCHEMBL5634829 0.81 HPGD (0.35) HTR2AHTR2CHTR2BMAPTHPGD
SCHEMBL4865349 0.80 NOS3 (0.42) HTR2AHTR2CHTR2BNOS3NOS1
SCHEMBL4874577 0.79 HPGD (0.41) MAPTHPGDSMN1; SMN2LMNAKMT2A
SCHEMBL4868707 0.79 POLB (0.33) SMN1; SMN2
SCHEMBL4864870 0.76 MAPT (0.45) HTR2AHTR2CHTR2BNOS3NOS1
SCHEMBL4863084 0.73 MAPT (0.56) NOS3NOS1NOS2MAPTHPGD
SCHEMBL6615443 0.71 KAT2B (0.33) SMN1; SMN2
SCHEMBL11182919 0.69 PDE7A (0.56) MAPTHPGDSMN1; SMN2KMT2AALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7408067-B2 Aza-cyclic compounds as modulators of acetylcholine receptors MERCK + CO., INC. (US) 2008-08-05 US disclosed
US-20050070520-A1 Aza-cyclic compounds as modulators of acetylcholine receptors MERCK SHARP & DOHME CORP. 2005-03-31 US disclosed
EP-1467986-A1 AZA-CYCLIC COMPOUNDS AS MODULATORS OF ACETYLCHOLINE RECEPTORS ELI LILLY AND COMPANY (US) 2004-10-20 EP disclosed
WO-2003062224-A1 AZA-CYCLIC COMPOUNDS AS MODULATORS OF ACETYLCHOLINE RECEPTORS ELI LILLY AND COMPANY (US) 2003-07-31 WO 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-20050070520-A1 Aza-cyclic compounds as modulators of acetylcholine receptors CHRNG, CHRNA4, CHRNB4 HTR2A 529/4885HTR2C 439/4885HTR2B 245/4885

“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.