SCHEMBL7112871

SCHEMBL7112871

COc1cc(OC)cc(Oc2ccc([N+](=O)[O-])cc2CC#N)c1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.45
LMNA P02545 2/20 0.45
POLB P06746 1/20 0.45
PTGS1 P23219 1/20 0.44
PTGS2 P35354 1/20 0.44
TDP1 Q9NUW8 1/20 0.43
MAPT P10636 3/20 0.43
HPGD P15428 3/20 0.43
KMT2A Q03164 2/20 0.43
MEN1 O00255 1/20 0.43
CRHBP P24387 1/20 0.43
CRHR2 Q13324 1/20 0.43
HTT P42858 3/20 0.42
TBXA2R P21731 3/20 0.41
BACE1 P56817 3/20 0.40
L3MBTL1 Q9Y468 2/20 0.40
GAA P10253 1/20 0.40
APOBEC3A P31941 1/20 0.40
APOBEC3G Q9HC16 1/20 0.40

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
SCHEMBL2191809 0.86 TDP1 (0.54) ALDH1A1LMNAPOLBPTGS2TDP1
SCHEMBL7112512 0.83 PTGS1 (0.47) ALDH1A1LMNAPOLBPTGS1PTGS2
SCHEMBL2030047 0.80 ESRRA (0.51) ALDH1A1LMNAPOLBPTGS1PTGS2
SCHEMBL2813500 0.78 HTT (0.55) ALDH1A1LMNAPTGS2TDP1MAPT
SCHEMBL2028009 0.78 HTT (0.58) ALDH1A1LMNAPOLBPTGS1PTGS2
SCHEMBL14097987 0.77 SLC6A4 (0.43) ALDH1A1LMNATDP1MAPTKMT2A
SCHEMBL22069628 0.75 HSPB1 (0.60) ALDH1A1LMNAPOLBPTGS1PTGS2
SCHEMBL8596701 0.73 MAPT (0.48) ALDH1A1LMNAPOLBTDP1MAPT
SCHEMBL27958906 0.73 HSPB1 (0.43) ALDH1A1LMNATDP1MAPTHPGD
SCHEMBL7880816 0.73 ALDH1A1 (0.47) ALDH1A1LMNAPOLBTDP1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030065021-A1 Tracheal smooth muscle relaxants YAMASHITA SHINYA (JP) 2003-04-03 US disclosed
US-6495592-B1 DIBENZ(B,F)OXEPIN DERIVATIVES; ANTIASTHMATICS NIPPON SUISAN KAISHA, LTD. (JP) 2002-12-17 US disclosed
US-6180659-B1 USING A DIBENZO(B,F)-(OXEPIN OR THIEPIN) COMPOUND NIPPON SUISAN KAISHA, LTD. (JP) 2001-01-30 US disclosed
EP-0885610-A1 TRACHEAL SMOOTH MUSCLE RELAXANT NIPPON SUISAN KAISHA, LTD. (JP) 1998-12-23 EP 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-20030065021-A1 Tracheal smooth muscle relaxants MYLK, MUSK, CPT1B ALDH1A1 2363/4885LMNA 1131/4885POLB 4657/4885

“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.