SCHEMBL10068864

SCHEMBL10068864

CC(C)C[n+]1c(/C=C/c2ccc(OC(C)C)cc2)cccc1/C=C/c1ccc(OC(C)C)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A3 P47895 1/20 0.44
NPC1 O15118 3/20 0.36
MAPK1 P28482 2/20 0.36
MTOR P42345 1/20 0.36
TP53 P04637 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
HSD17B10 Q99714 1/20 0.36
LMNA P02545 2/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
CHRNB2 P17787 1/20 0.35
CHRNA7 P36544 1/20 0.35
KDM4E B2RXH2 1/20 0.35
GMNN O75496 1/20 0.35
HPGD P15428 1/20 0.35
PMP22 Q01453 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
RAB9A P51151 2/20 0.35

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
SCHEMBL10069297 0.89 DRD1 (0.39) NPC1MAPK1MTORTP53CYP3A4
SCHEMBL13822529 0.87 TRPA1 (0.50) NPC1TP53CYP3A4CYP2D6CYP2C9
SCHEMBL10069919 0.84 NPC1 (0.41) NPC1MAPK1MTORTP53CYP3A4
SCHEMBL10069917 0.84 RELA (0.55) NPC1MAPK1MTORTP53CYP3A4
SCHEMBL13822712 0.83 NPC1 (0.35) NPC1MAPK1MTORTP53CYP3A4
SCHEMBL10069899 0.82 ALDH1A3 (0.41) ALDH1A3NPC1MAPK1MTORTP53
SCHEMBL10069299 0.81 NFE2L2 (0.41) NPC1CYP3A4CYP2C9SMN1; SMN2KDM4E
SCHEMBL13126892 0.80 RAB9A (0.37) NPC1LMNASMN1; SMN2RAB9AMEN1
SCHEMBL10069298 0.80 KMT2A (0.43) NPC1MTORTP53CYP3A4CYP2D6
SCHEMBL10069303 0.80 NFE2L2 (0.42) NPC1MAPK1LMNASMN1; SMN2KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8124626-B2 Methods of treating inflammations and infections with pyridinium salts MYCOSOL, INC. (US) 2012-02-28 US disclosed
US-7820696-B2 Compounds and methods for controlling fungi, bacteria and insects MYCOSOL, INC. (US) 2010-10-26 US disclosed
US-20100267716-A1 METHODS OF TREATING INFLAMMATIONS AND INFECTIONS WITH PYRIDINIUM SALTS KLEIN RICHARD B 2010-10-21 US disclosed
US-7547444-B1 Methods for controlling fungi and bacteria MYCOSOL, INC. (US) 2009-06-16 US disclosed
US-20090137639-A1 METHODS FOR CONTROLLING FUNGI AND BACTERIA MYCOSOL, INC. 2009-05-28 US disclosed
US-20070213299-A1 COMPOUNDS AND METHODS FOR CONTROLLING FUNGI, BACTERIA AND INSECTS MYCOSOL, INC. 2007-09-13 US disclosed
US-7220761-B2 Compounds and methods for controlling fungi, bacteria and insects MYCOSOL, INC. (US) 2007-05-22 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 (3 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-20070213299-A1 COMPOUNDS AND METHODS FOR CONTROLLING FUNGI, BACTERIA AND INSECTS BLVRB, PNPO, PLPBP ALDH1A3 2422/4885NPC1 3954/4885MAPK1 2763/4885
US-20090137639-A1 METHODS FOR CONTROLLING FUNGI AND BACTERIA PNPO, BLVRB, DPM1 ALDH1A3 2722/4885NPC1 4376/4885MAPK1 2750/4885
US-20100267716-A1 METHODS OF TREATING INFLAMMATIONS AND INFECTIONS WITH PYRIDINIUM SALTS PNPO, PLPBP, TPMT ALDH1A3 1661/4885NPC1 3038/4885MAPK1 1244/4885

“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.