SCHEMBL2166795

SCHEMBL2166795

Nc1nccc(N2CCC3(CC2)CNC3)n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 6/20 1.00
▸ HRH4 Q9H3N8 1/20 0.56
▸ ALDH1A1 P00352 2/20 0.42
▸ CYP3A4 P08684 2/20 0.42
▸ HPGD P15428 2/20 0.42
▸ HSD17B10 Q99714 2/20 0.42
▸ MEN1 O00255 1/20 0.42
▸ USP2 O75604 1/20 0.42
▸ CYP2D6 P10635 1/20 0.42
▸ CYP2C9 P11712 1/20 0.42
▸ TSHR P16473 1/20 0.42
▸ MAPK1 P28482 1/20 0.42
▸ CYP2C19 P33261 1/20 0.42
▸ KMT2A Q03164 1/20 0.42
▸ SMN1; SMN2 Q16637 1/20 0.42
▸ ROCK1 Q13464 7/20 0.41
▸ ROCK2 O75116 1/20 0.41
▸ PTPN11 Q06124 1/20 0.40
▸ OGA O60502 1/20 0.39
▸ MAP3K14 Q99558 1/20 0.38

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
Hydrochloric Acid SCHEMBL3786113 0.98 HRH3 (0.97) HRH3HRH4ALDH1A1CYP3A4HPGD
SCHEMBL13018670 0.87 HRH3 (0.76) HRH3HRH4ALDH1A1CYP3A4HPGD
SCHEMBL30954035 0.80 HRH3 (0.66) HRH3HRH4ROCK1ROCK2OGA
SCHEMBL27454974 0.80 HRH3 (0.66) HRH3HRH4ROCK1ROCK2OGA
SCHEMBL2167882 0.79 HRH3 (1.00) HRH3HRH4ALDH1A1CYP3A4HSD17B10
SCHEMBL13018701 0.79 HRH3 (0.65) HRH3HRH4ROCK1ROCK2PTPN11
SCHEMBL27227185 0.78 HRH3 (0.64) HRH3HRH4ALDH1A1CYP3A4HPGD
Hydrochloric Acid SCHEMBL3781500 0.78 HRH3 (0.97) HRH3HRH4ALDH1A1CYP3A4HSD17B10
Hydrochloric Acid SCHEMBL26600058 0.78 HRH3 (0.97) HRH3HRH4ALDH1A1CYP3A4HSD17B10
SCHEMBL18072491 0.77 HRH3 (0.62) HRH3HRH4ROCK1ROCK2PTPN11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100331294-A1 4-SUBSTITUTED-2-AMINO-PYRIMIDINE DERIVATIVES ABBOTT LABORATORIES (US) 2010-12-30 — — US claimed
US-8796297-B2 4-substituted-2-amino-pyrimidine derivatives ABBVIE INC. (US) 2014-08-05 — — US disclosed
US-7985745-B2 Including inflammatory pain, post surgical pain, and neuropathic pain; administering a histamine H4 receptor ligand alone or in combination with a histamine H1, H2, or H3 receptor antagonist or an enzyme inhibitor ABBOTT LABORATORIES (US) 2011-07-26 — — US disclosed
US-20100331294-A1 4-SUBSTITUTED-2-AMINO-PYRIMIDINE DERIVATIVES ABBOTT LABORATORIES (US) 2010-12-30 — — US disclosed
US-20080194538-A1 Method for Pain Treatment ABBVIE INC. 2008-08-14 — — 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-20080194538-A1 Method for Pain Treatment HRH4, HRH3, HRH2 HRH3 2/4885HRH4 1/4885ALDH1A1 2001/4885
US-20100331294-A1 4-SUBSTITUTED-2-AMINO-PYRIMIDINE DERIVATIVES HRH2, HRH4, HRH3 HRH3 3/4885HRH4 2/4885ALDH1A1 1078/4885

“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.

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