SCHEMBL3049902

SCHEMBL3049902

CC(=N)NNC(=O)c1ccc(C(F)(F)F)cc1

nearest known ligand 0.56

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TLR7 Q9NYK1 3/20 0.53
POLB P06746 1/20 0.52
CES2 O00748 1/20 0.52
CES1 P23141 1/20 0.52
TRPV1 Q8NER1 2/20 0.50
NR4A1 P22736 1/20 0.49
NR4A2 P43354 1/20 0.49
NR4A3 Q92570 1/20 0.49
ALDH1A1 P00352 1/20 0.47
GAA P10253 1/20 0.47
MAPT P10636 2/20 0.47
MEN1 O00255 1/20 0.46
NPC1 O15118 1/20 0.46
LMNA P02545 1/20 0.46
RAB9A P51151 1/20 0.46
KMT2A Q03164 1/20 0.46
PTGS1 P23219 1/20 0.46

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
SCHEMBL3597004 0.81 CES2 (0.50) TLR7POLBCES2CES1TRPV1
SCHEMBL3042045 0.78 POLB (0.62) TLR7POLBALDH1A1GAAMAPT
SCHEMBL20006054 0.76 MMP1 (0.60) TLR7POLBCES2CES1GAA
SCHEMBL15615825 0.76 L3MBTL1 (0.57) TLR7POLBCES2CES1TRPV1
SCHEMBL26163219 0.76 CES2 (0.57) CES2CES1TRPV1NR4A1NR4A2
SCHEMBL3061682 0.75 MAPT (0.65) ALDH1A1GAAMAPTNPC1LMNA
SCHEMBL3655196 0.75 CES2 (0.61) CES2CES1TRPV1NR4A1NR4A2
SCHEMBL2743436 0.75 CES2 (0.61) CES2CES1TRPV1NPC1RAB9A
SCHEMBL31512899 0.75 TRPV1 (0.50) TLR7POLBCES2CES1TRPV1
SCHEMBL72091 0.74 CES2 (0.67) CES2CES1TRPV1NR4A1NR4A2

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-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 US disclosed
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-31 US disclosed
US-7423036-B2 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-09 US disclosed
US-20060189607-A1 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-08-24 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-20060189607-A1 Long-acting betamimetics for the treatment of respiratory complaints ADRA1A, ADRA1D, ADRA2A TLR7 4313/4885POLB 1972/4885CES2 1089/4885
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES NDUFA1, NDUFA6, NDUFA3 TLR7 854/4885POLB 2535/4885CES2 543/4885
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION ADRB1, ADRA1A, ADRB2 TLR7 1072/4885POLB 3106/4885CES2 1590/4885

“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.