Sugi Predict

Sugi Predict / Compounds / SCHEMBL4014589

SCHEMBL4014589

SCHEMBL4014589

O=C(O)N1[C@@H]2CC[C@H]1C[C@@H](Nc1c[n+]([O-])ccc1[N+](=O)[O-])C2

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ HCAR3 P49019 3/20 0.41
▸ MAPK1 P28482 3/20 0.37
▸ MAPT P10636 5/20 0.36
▸ CYP1A2 P05177 1/20 0.34
▸ CYP2C9 P11712 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ HTT P42858 1/20 0.34
▸ GPR119 Q8TDV5 4/20 0.34
▸ MEN1 O00255 2/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ LMNA P02545 1/20 0.34
▸ GPR55 Q9Y2T6 1/20 0.34
▸ DCTPP1 Q9H773 1/20 0.33
▸ GAA P10253 3/20 0.33
▸ ALDH1A1 P00352 2/20 0.33
▸ GLA P06280 1/20 0.33
▸ PKM P14618 1/20 0.32
▸ RAB9A P51151 1/20 0.32
▸ WNK1 Q9H4A3 1/20 0.32

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
SCHEMBL4015597 1.00 HCAR3 (0.41) HCAR3MAPK1MAPTCYP1A2CYP2C9
SCHEMBL13719197 0.85 HTR3E (0.41) HCAR3MAPK1MAPTCYP1A2CYP2C9
SCHEMBL13719344 0.84 GPR119 (0.51) GPR119
SCHEMBL1573863 0.83 MAPK1 (0.53) HCAR3MAPK1MAPTCYP2C9CYP2C19
SCHEMBL1573866 0.83 MAPK1 (0.53) HCAR3MAPK1MAPTCYP2C9CYP2C19
SCHEMBL7236134 0.83 MAPK1 (0.53) HCAR3MAPK1MAPTCYP2C9CYP2C19
SCHEMBL28058849 0.79 MAPT (0.49) HCAR3MAPK1MAPTCYP1A2CYP2C9
SCHEMBL3526469 0.77 HCAR3 (0.52) HCAR3MAPK1MAPTGPR119MEN1
SCHEMBL3082531 0.77 MEN1 (0.60) HCAR3MAPK1MAPTHTTMEN1
SCHEMBL3082532 0.77 MEN1 (0.60) HCAR3MAPK1MAPTHTTMEN1

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
US-7579471-B2 Tropane derivatives useful in therapy PFIZER, INC. (US) 2009-08-25 — — US disclosed
US-20070185157-A1 Tropane derivatives useful in therapy AGOURON PHARMACEUTICALS, INC. 2007-08-09 — — US disclosed
US-7217721-B2 Tropane derivatives useful in therapy PFIZER, INC. (US) 2007-05-15 — — US disclosed
EP-1492789-B1 TROPANE DERIVATIVES AS CCR5 MODULATORS PFIZER LTD (GB) 2006-06-07 — — EP disclosed
US-20050107424-A1 Tropane derivatives useful in therapy AGOURON PHARMACEUTICALS, INC. 2005-05-19 — — US disclosed
US-6855724-B2 Tropane derivatives useful in therapy AGOURON PHARMACEUTICALS, INC. (US) 2005-02-15 — — US disclosed
US-20040014742-A1 Antiinflammatory agents; viricides PFIZER INC. 2004-01-22 — — 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-20040014742-A1 Antiinflammatory agents; viricides CCR5, CXCR1, CCR1 HCAR3 106/4885MAPK1 902/4885MAPT 4780/4885
US-20050107424-A1 Tropane derivatives useful in therapy CCR5, CXCR4, CX3CR1 HCAR3 97/4885MAPK1 2031/4885MAPT 3013/4885
US-20070185157-A1 Tropane derivatives useful in therapy CCR5, CXCR4, CX3CR1 HCAR3 97/4885MAPK1 2031/4885MAPT 3013/4885

“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.