SCHEMBL458396

SCHEMBL458396

CCC(C)OC(=O)C(C)(Cc1ccc(I)cc1)C(=O)O

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MMP8 P22894 1/20 0.37
BLM P54132 1/20 0.34
MAPT P10636 1/20 0.34
ACE P12821 1/20 0.32
CYP3A4 P08684 2/20 0.32
PTPN1 P18031 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C9 P11712 1/20 0.32
NFKB1 P19838 1/20 0.32
CYP2C19 P33261 1/20 0.32
RXRA P19793 1/20 0.32
RXRB P28702 1/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
LMNA P02545 2/20 0.32
ALDH1A1 P00352 1/20 0.32
PMP22 Q01453 1/20 0.32
NLRP3 Q96P20 1/20 0.32
NPSR1 Q6W5P4 1/20 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
SCHEMBL15510768 0.86 MMP8 (0.40) MMP8BLMMAPTRAB9AALDH1A1
SCHEMBL6504867 0.80 PPARG (0.47) MAPTACELMNAPPARGPPARA
SCHEMBL8070382 0.79 ALDH1A1 (0.48) MAPTNPC1RAB9ALMNAALDH1A1
SCHEMBL9930791 0.76 ALDH1A1 (0.43) BLMMAPTCYP3A4CYP1A2CYP2D6
SCHEMBL3257459 0.75 SMN1; SMN2 (0.43) MAPTCYP2D6CYP2C9CYP2C19ALDH1A1
SCHEMBL7617574 0.74 NPSR1 (0.41) MMP8MAPTNPSR1
SCHEMBL7615614 0.74 SMN1; SMN2 (0.42) MMP8MAPTCYP2D6CYP2C9CYP2C19
SCHEMBL7632044 0.73 MAPT (0.33) MMP8MAPT
SCHEMBL458395 0.72 MMP8 (0.57) MMP8CYP3A4PTPN1CYP1A2LMNA
SCHEMBL10522339 0.71 PTPN1 (0.43) MMP8MAPTCYP3A4PTPN1CYP2C9

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 5 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
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
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 1224/4885BLM 2363/4885MAPT 1497/4885

“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.