SCHEMBL2238193

SCHEMBL2238193

O=C(OC1(/C=C/c2cccnc2)CCNCC1)C(F)(F)F

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 3/20 0.44
MAPT P10636 2/20 0.44
KDM4E B2RXH2 2/20 0.44
NPC1 O15118 2/20 0.44
JUN P05412 1/20 0.44
NFKB1 P19838 1/20 0.44
MAPK1 P28482 1/20 0.44
GPR55 Q9Y2T6 1/20 0.44
PFKFB3 Q16875 1/20 0.40
NAMPT P43490 6/20 0.39
KMT2A Q03164 1/20 0.38
CYP1A1 P04798 3/20 0.38
CYP1A2 P05177 3/20 0.38
CYP1B1 Q16678 3/20 0.38
NTSR1 P30989 1/20 0.38
TDP1 Q9NUW8 2/20 0.37
LMNA P02545 1/20 0.37
APAF1 O14727 1/20 0.37
POLB P06746 1/20 0.37
L3MBTL1 Q9Y468 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
SCHEMBL2238194 1.00 RAB9A (0.44) RAB9AMAPTKDM4ENPC1JUN
SCHEMBL2238730 0.86 JUN (0.39) MAPTJUNNFKB1CYP1A1CYP1A2
SCHEMBL2238732 0.86 JUN (0.39) MAPTJUNNFKB1CYP1A1CYP1A2
Trifluoroacetic Acid SCHEMBL2238197 0.79 MAPT (0.46) RAB9AMAPTKDM4ENPC1JUN
Trifluoroacetic Acid SCHEMBL2238189 0.79 MAPT (0.46) RAB9AMAPTKDM4ENPC1JUN
SCHEMBL2236227 0.73 RAB9A (0.49) RAB9AMAPTKDM4ENPC1JUN
SCHEMBL2236225 0.73 RAB9A (0.49) RAB9AMAPTKDM4ENPC1JUN
SCHEMBL5778477 0.69 RAB9A (0.67) RAB9AMAPTKDM4ENPC1JUN
SCHEMBL11470273 0.64 RAB9A (0.62) RAB9AMAPTKDM4ENPC1JUN
SCHEMBL11470275 0.64 RAB9A (0.62) RAB9AMAPTKDM4ENPC1JUN

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 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 (2 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-20140073627-A1 BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 RAB9A 2719/4885MAPT 2733/4885KDM4E 2806/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 RAB9A 2507/4885MAPT 2466/4885KDM4E 2968/4885

“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.