SCHEMBL442228

SCHEMBL442228

CN1CCN(c2nc3ccc(C(F)(F)F)cc3c3nc(C(F)(F)F)nn23)CC1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DGAT1 O75907 2/20 0.45
SOAT1 P35610 2/20 0.45
KCNH2 Q12809 2/20 0.45
HTR3E A5X5Y0 2/20 0.44
HTR3B O95264 2/20 0.44
HTR3A P46098 2/20 0.44
HTR3D Q70Z44 2/20 0.44
HTR3C Q8WXA8 2/20 0.44
ADRB2 P07550 2/20 0.42
KDM4E B2RXH2 2/20 0.42
CYP1A2 P05177 2/20 0.42
CYP3A4 P08684 2/20 0.42
CYP2D6 P10635 2/20 0.42
TP53 P04637 1/20 0.42
HTR1A P08908 1/20 0.42
TSHR P16473 1/20 0.42
NFKB1 P19838 1/20 0.42
HTR1D P28221 1/20 0.42
HTR2C P28335 1/20 0.42
CYP2C19 P33261 1/20 0.42

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
SCHEMBL440877 0.88 HRH4 (0.50) DGAT1SOAT1KCNH2HTR3EHTR3B
SCHEMBL404884 0.88 ADRB2 (0.56) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL442312 0.86 SOS1 (0.47) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL13334488 0.85 KCNH2 (0.43) DGAT1SOAT1KCNH2HTR3EHTR3B
SCHEMBL2467676 0.85 KCNH2 (0.41) DGAT1SOAT1KCNH2HTR3EHTR3B
SCHEMBL12224740 0.83 HRH4 (0.52) DGAT1SOAT1KCNH2HTR3EHTR3B
SCHEMBL2462568 0.81 HTR3E (0.43) DGAT1SOAT1KCNH2HTR3EHTR3B
SCHEMBL2467734 0.81 ADRB2 (0.44) DGAT1SOAT1KCNH2HTR3EHTR3B
SCHEMBL2467922 0.79 HRH4 (0.48) DGAT1SOAT1KCNH2HTR3EHTR3B
SCHEMBL439649 0.79 PDE10A (0.53) DGAT1SOAT1KCNH2HTR3EHTR3B

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 10 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-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-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
EP-2324029-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE Kalypsys, Inc. (US) 2011-05-25 EP 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
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 DGAT1 4371/4885SOAT1 2928/4885KCNH2 630/4885
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 DGAT1 4371/4885SOAT1 2928/4885KCNH2 630/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 DGAT1 4371/4885SOAT1 2928/4885KCNH2 630/4885

“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.