SCHEMBL2238730

SCHEMBL2238730

O=C(OC1(/C=C/c2ccncc2)CCNCC1)C(F)(F)F

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
JUN P05412 1/20 0.39
NFKB1 P19838 1/20 0.39
MMP3 P08254 2/20 0.33
MMP9 P14780 2/20 0.33
MMP8 P22894 2/20 0.33
MMP13 P45452 2/20 0.33
MMP14 P50281 2/20 0.33
MAOB P27338 1/20 0.33
MMP2 P08253 1/20 0.33
SNCA P37840 1/20 0.33
KDM1A O60341 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
HPGD P15428 1/20 0.32
MMP1 P03956 1/20 0.31
ALDH1A1 P00352 2/20 0.31
MAPT P10636 1/20 0.31
CYP1A2 P05177 4/20 0.31
CYP2D6 P10635 3/20 0.31
CYP1A1 P04798 2/20 0.31

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
SCHEMBL2238732 1.00 JUN (0.39) JUNNFKB1MMP3MMP9MMP8
SCHEMBL2238193 0.86 RAB9A (0.44) JUNNFKB1ALDH1A1MAPTCYP1A2
SCHEMBL2238194 0.86 RAB9A (0.44) JUNNFKB1ALDH1A1MAPTCYP1A2
Trifluoroacetic Acid SCHEMBL2238735 0.77 JUN (0.41) JUNNFKB1MAOBSNCAKDM1A
Trifluoroacetic Acid SCHEMBL2238726 0.77 JUN (0.41) JUNNFKB1MAOBSNCAKDM1A
SCHEMBL2238896 0.70 JUN (0.43) JUNNFKB1SNCAKDM1AHDAC1
SCHEMBL2238891 0.70 JUN (0.43) JUNNFKB1SNCAKDM1AHDAC1
SCHEMBL9023716 0.64 TSHR (0.38) HPGDALDH1A1CYP1A2CYP2D6CYP3A4
Trifluoroacetic Acid SCHEMBL2238189 0.63 MAPT (0.46) JUNNFKB1ALDH1A1MAPTCYP1A2
Trifluoroacetic Acid SCHEMBL2238197 0.63 MAPT (0.46) JUNNFKB1ALDH1A1MAPTCYP1A2

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 JUN 2425/4885NFKB1 306/4885MMP3 1974/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 JUN 2549/4885NFKB1 400/4885MMP3 1990/4885

“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.