SCHEMBL861045

SCHEMBL861045

CC(C)NC(=O)CCC(=O)NCCCCNC(=O)C(C)C

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.46
MEN1 O00255 2/20 0.46
FAAH O00519 1/20 0.46
MAPK1 P28482 1/20 0.46
EPHX2 P34913 1/20 0.43
EPHX1 P07099 1/20 0.43
CASP2 P42575 1/20 0.43
CYP2D6 P10635 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
NAAA Q02083 1/20 0.41
ALDH1A1 P00352 4/20 0.40
ALDH1A2 O94788 1/20 0.38
ALDH2 P05091 1/20 0.38
ALDH1A3 P47895 1/20 0.38
TSHR P16473 1/20 0.38
CAPN1 P07384 1/20 0.38
LPAR3 Q9UBY5 4/20 0.37
SMN1; SMN2 Q16637 1/20 0.36
LPAR1 Q92633 2/20 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
SCHEMBL25532290 0.89 KMT2A (0.53) KMT2AMEN1FAAHMAPK1EPHX2
SCHEMBL22916892 0.85 KMT2A (0.47) KMT2AMEN1FAAHMAPK1EPHX2
SCHEMBL25063716 0.81 EPHX1 (0.42) KMT2AMEN1FAAHMAPK1EPHX2
SCHEMBL21915727 0.81 CASP2 (0.59) KMT2AMEN1FAAHMAPK1EPHX2
SCHEMBL13373640 0.81 FAAH (0.58) KMT2AMEN1FAAHMAPK1EPHX2
SCHEMBL861034 0.80 KMT2A (0.57) KMT2AMEN1MAPK1EPHX1CYP2D6
SCHEMBL860819 0.78 EPHX2 (0.43) KMT2AMEN1EPHX2CASP2CYP2D6
SCHEMBL17777241 0.78 ALDH1A1 (0.58) KMT2AMEN1MAPK1EPHX1CYP2D6
SCHEMBL23188735 0.78 ALDH1A1 (0.58) KMT2AMEN1MAPK1EPHX1CYP2D6
SCHEMBL23839910 0.78 ALDH1A1 (0.58) KMT2AMEN1MAPK1EPHX1CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143302-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2012-03-27 US disclosed
US-20100254910-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2010-10-07 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 (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-20100254910-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 KMT2A 4505/4885MEN1 3725/4885FAAH 438/4885

“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.