Sugi Predict

Sugi Predict / Compounds / SCHEMBL463029

SCHEMBL463029

SCHEMBL463029

CN1CCN(c2nc3ccc(C(F)(F)F)c(F)c3nc2NN)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HRH4 Q9H3N8 11/20 0.44
▸ CYP1A2 P05177 4/20 0.40
▸ CYP3A4 P08684 4/20 0.40
▸ CYP2D6 P10635 4/20 0.40
▸ MAPK1 P28482 2/20 0.40
▸ CNR2 P34972 1/20 0.40
▸ CYP2C19 P33261 3/20 0.38
▸ TSHR P16473 2/20 0.38
▸ MEN1 O00255 2/20 0.38
▸ KMT2A Q03164 2/20 0.38
▸ USP2 O75604 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ HIF1A Q16665 1/20 0.38
▸ HTR3B O95264 3/20 0.37
▸ HTR3A P46098 3/20 0.37
▸ HTR3E A5X5Y0 2/20 0.37
▸ HTR3D Q70Z44 2/20 0.37
▸ HTR3C Q8WXA8 2/20 0.37
▸ HTR1A P08908 2/20 0.37
▸ KDM4E B2RXH2 1/20 0.37

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
SCHEMBL463028 0.82 HRH4 (0.53) HRH4CYP1A2CYP3A4CYP2D6MAPK1
SCHEMBL463512 0.79 HRH4 (0.43) HRH4CYP1A2CYP3A4CYP2D6MAPK1
SCHEMBL438697 0.76 KDM4E (0.54) HRH4CYP1A2CYP3A4CYP2D6MAPK1
SCHEMBL462744 0.75 HRH4 (0.50) HRH4CYP1A2CYP3A4CYP2D6MAPK1
SCHEMBL10285836 0.73 KDM4E (0.42) HRH4CYP1A2CYP3A4CYP2D6MAPK1
SCHEMBL10285853 0.71 MAPT (0.40) ALDH1A1KDM4E
SCHEMBL463013 0.69 HRH4 (0.45) HRH4TSHRALDH1A1HTR3BHTR3A
SCHEMBL463644 0.68 HRH4 (0.53) HRH4HTR3BHTR3AHTR3EHTR3D
SCHEMBL12329943 0.68 HRH4 (0.45) HRH4CYP1A2CYP3A4CYP2D6MAPK1
SCHEMBL442420 0.68 POLB (0.46) HRH4CYP1A2CYP3A4CYP2D6MAPK1

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-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 — — US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 — — US disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 — — US disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 — — 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-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 HRH4 1/4885CYP1A2 2609/4885CYP3A4 2376/4885
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 HRH4 1/4885CYP1A2 2609/4885CYP3A4 2376/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 HRH4 1/4885CYP1A2 2609/4885CYP3A4 2376/4885

“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.