SCHEMBL458395

SCHEMBL458395

CCOC(=O)C(C)(Cc1ccc(I)cc1)C(=O)OCC

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MMP8 P22894 2/20 0.57
ALDH1A1 P00352 1/20 0.43
RECQL P46063 1/20 0.43
OPRK1 P41145 1/20 0.40
CYP1A2 P05177 2/20 0.40
CYP3A4 P08684 2/20 0.40
ABCB11 O95342 1/20 0.40
TSHR P16473 1/20 0.40
HTR2A P28223 1/20 0.40
PMP22 Q01453 1/20 0.40
PPARA Q07869 1/20 0.40
PIN1 Q13526 1/20 0.38
PKM P14618 1/20 0.38
PTPRB P23467 3/20 0.38
OPRM1 P35372 1/20 0.37
HDAC4 P56524 1/20 0.36
HDAC6 Q9UBN7 1/20 0.36
CNR2 P34972 1/20 0.36
PPIB P23284 1/20 0.36
PPIA P62937 1/20 0.36

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
SCHEMBL16254170 0.92 MMP8 (0.54) MMP8ALDH1A1RECQLOPRK1CYP1A2
SCHEMBL28737716 0.86 MMP8 (0.60) MMP8ALDH1A1RECQLOPRK1CYP1A2
SCHEMBL14122635 0.85 ALDH1A1 (0.44) MMP8ALDH1A1RECQLOPRK1CYP1A2
SCHEMBL7362869 0.85 MMP8 (0.59) MMP8ALDH1A1RECQLOPRK1CYP1A2
SCHEMBL2370973 0.85 MMP8 (0.59) MMP8ALDH1A1RECQLOPRK1CYP1A2
SCHEMBL28753087 0.83 MMP8 (0.57) MMP8ALDH1A1RECQLCYP1A2LMNA
SCHEMBL8710582 0.83 MMP8 (0.79) MMP8ALDH1A1RECQLTSHRPIN1
SCHEMBL24733330 0.82 MMP8 (0.56) MMP8ALDH1A1RECQLOPRK1CYP1A2
SCHEMBL15905970 0.82 MMP8 (0.56) MMP8ALDH1A1RECQLOPRK1CYP1A2
SCHEMBL12142745 0.81 MMP8 (0.55) MMP8ALDH1A1RECQLOPRK1CYP1A2

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
EP-2614054-B1 ETHYNE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INT (DE) 2014-11-19 EP disclosed
US-8877754-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-04 US disclosed
US-8877754-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-04 US disclosed
US-8877754-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-04 US disclosed
EP-2614054-A1 ETHYNE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF Boehringer Ingelheim International GmbH (DE) 2013-07-17 EP disclosed
US-20120214782-A1 New compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-23 US disclosed
US-20120214782-A1 New compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-23 US disclosed
US-20120214782-A1 New compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-23 US disclosed
WO-2012032014-A1 ETHYNE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-03-15 WO disclosed
WO-2012032014-A1 ETHYNE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-03-15 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 (1 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-20120214782-A1 New compounds, pharmaceutical compositions and uses thereof ABCG2, PGA5, PDE6G MMP8 1224/4885ALDH1A1 1739/4885RECQL 1068/4885

“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.