SCHEMBL13645826

SCHEMBL13645826

c1cc2c(cc1-n1cnnc1)CNCC2

nearest known ligand 0.50

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PNMT P11086 8/20 0.50
ADRA2A P08913 3/20 0.50
ADRA2B P18089 2/20 0.50
ADRA2C P18825 2/20 0.50
DRD2 P14416 1/20 0.47
DRD3 P35462 1/20 0.47
CD44 P16070 1/20 0.44
MAOB P27338 1/20 0.44
HTR6 P50406 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
SCHEMBL20929471 0.81 PDE3B (0.52) PNMTADRA2AADRA2BADRA2CDRD2
SCHEMBL4303165 0.73 ASIC3 (0.51) PNMTADRA2AADRA2BADRA2CDRD2
Hydrochloric Acid SCHEMBL17259056 0.73 ASIC3 (0.45) PNMTDRD2DRD3CD44MAOB
SCHEMBL21800282 0.72 ASIC3 (0.69) PNMTADRA2AADRA2BADRA2CDRD2
SCHEMBL1010536 0.71 IGF1R (0.54) PNMTADRA2AADRA2BADRA2CDRD2
SCHEMBL30276318 0.70 PARP1 (0.46) PNMTADRA2AADRA2BADRA2CDRD2
SCHEMBL20929265 0.70 PARP1 (0.43) PNMTADRA2AADRA2BADRA2CDRD2
SCHEMBL20929543 0.69 HTR6 (0.55) PNMTADRA2AADRA2BADRA2CHTR6
SCHEMBL6533890 0.69 HTR6 (0.52) PNMTADRA2AADRA2BADRA2CCD44
SCHEMBL26684155 0.69 HTR6 (0.49) PNMTADRA2AADRA2BADRA2CDRD2

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-7598243-B2 inhibit atherosclerotic lesion formation and pathological progression by impairing monocyte recruitment and differentiation in the arterial wall; antiinflammatory, anticarcinogenic agent; autoimmune diseases MERCK & CO., INC. (US) 2009-10-06 US disclosed
US-7598243-B2 inhibit atherosclerotic lesion formation and pathological progression by impairing monocyte recruitment and differentiation in the arterial wall; antiinflammatory, anticarcinogenic agent; autoimmune diseases MERCK & CO., INC. (US) 2009-10-06 US disclosed
US-20080081803-A1 Heterocyclic cyclopentyl tetrahydroisoquinoline and tetrahydropyridopyridine modulators of chemokine receptor activity MERCK SHARP & DOHME CORP. 2008-04-03 US disclosed
US-20080081803-A1 Heterocyclic cyclopentyl tetrahydroisoquinoline and tetrahydropyridopyridine modulators of chemokine receptor activity MERCK SHARP & DOHME CORP. 2008-04-03 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 (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-20080081803-A1 Heterocyclic cyclopentyl tetrahydroisoquinoline and tetrahydropyridopyridine modulators of chemokine receptor activity CCR1, CCR5, CCR2 PNMT 3051/4885ADRA2A 541/4885ADRA2B 513/4885

“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.