SCHEMBL462601

SCHEMBL462601

Cn1cc2c(n1)c(N1CCNCC1)nc1ccc(C(F)(F)F)cc12

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 4/20 0.47
HTR1D P28221 3/20 0.47
HRH4 Q9H3N8 4/20 0.47
ADRB2 P07550 3/20 0.44
NCF1 P14598 1/20 0.44
HTR6 P50406 3/20 0.42
ADRA2A P08913 1/20 0.42
AXL P30530 1/20 0.42
HRH1 P35367 1/20 0.42
HTR2B P41595 1/20 0.42
MKNK1 Q9BUB5 1/20 0.42
MKNK2 Q9HBH9 1/20 0.42
ADRB1 P08588 2/20 0.41
HRH3 Q9Y5N1 2/20 0.40
ALDH1A1 P00352 2/20 0.40
HTR3E A5X5Y0 2/20 0.40
HTR3B O95264 2/20 0.40
HTR3A P46098 2/20 0.40
HTR3D Q70Z44 2/20 0.40
HTR3C Q8WXA8 2/20 0.40

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 SCHEMBL440044 0.99 HTR2C (0.47) HTR2CHTR1DHRH4ADRB2NCF1
SCHEMBL439421 0.89 HRH4 (0.50) HTR2CHTR1DHRH4ADRB2ADRA2A
SCHEMBL405326 0.84 HTR6 (0.48) HTR2CHRH4ADRB2NCF1HTR6
SCHEMBL406391 0.83 HRH4 (0.51) HRH4ADRB2NCF1HTR6HRH3
SCHEMBL406426 0.83 HTT (0.52) HRH4ADRB2NCF1HTR6ADRA2A
SCHEMBL438810 0.79 HRH4 (0.50) HTR2CHTR1DHRH4ADRB2NCF1
SCHEMBL438081 0.77 HRH4 (0.53) HTR2CHTR1DHRH4ADRB2NCF1
SCHEMBL462751 0.76 ADORA3 (0.42) KDM4E
SCHEMBL13457862 0.76 HTR6 (0.55) HTR2CHTR1DHRH4ADRB2NCF1
SCHEMBL440840 0.75 HTR2C (0.49) HTR2CHTR1DHRH4ADRB2NCF1

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 6 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
WO-2011112731-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-09-15 WO 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
WO-2010030785-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS INC. (US) 2010-03-18 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 (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 HTR2C 145/4885HTR1D 106/4885HRH4 1/4885
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 HTR2C 145/4885HTR1D 106/4885HRH4 1/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 HTR2C 145/4885HTR1D 106/4885HRH4 1/4885

“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.