SCHEMBL878334

SCHEMBL878334

COC1=CC2C(CC(=O)N3CCN(C(=O)c4ccc(C=O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c4)CC3)=C(C)N(COc3ccc(Cl)cc3)C2C=C1

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 1/20 0.34
ALDH1A1 P00352 2/20 0.33
POLB P06746 2/20 0.33
MAPT P10636 2/20 0.33
HPGD P15428 2/20 0.33
KDM4E B2RXH2 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
SLC5A2 P31639 1/20 0.32
ADRA1D P25100 1/20 0.32
ADRA1A P35348 1/20 0.32
ADRA1B P35368 1/20 0.32
BTK Q06187 1/20 0.31
MEN1 O00255 1/20 0.31
GMNN O75496 1/20 0.31
CYP1A2 P05177 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2C9 P11712 1/20 0.31
PKM P14618 1/20 0.31
TSHR P16473 1/20 0.31
NFKB1 P19838 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
SCHEMBL10148185 0.86 HTRA2 (0.35) ESR1SLC5A2ALB
SCHEMBL878550 0.79 CA12 (0.45) BTK
SCHEMBL878698 0.77 ALB (0.47) ESR1SLC5A2ALB
SCHEMBL878574 0.75 CA1 (0.53)
SCHEMBL10147612 0.75 CA1 (0.55) BTK
SCHEMBL860839 0.71 CNR2 (0.56) MAPTKDM4EMEN1GMNNCYP1A2
SCHEMBL878470 0.67 PTGS2 (0.55)
SCHEMBL14728188 0.67 PTGS2 (0.46) ESR1ALDH1A1POLBMAPTHPGD
SCHEMBL10147620 0.65 P2RY6 (0.41) SLC5A2
SCHEMBL13436012 0.65 USP2 (0.52) ESR1POLBSLC5A2MEN1KMT2A

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 ESR1 2419/4885ALDH1A1 1584/4885POLB 2180/4885

“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.