SCHEMBL45877

SCHEMBL45877

CCc1ccc(-c2ccc(C(C)(C)C)cn2)nc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 5/20 0.45
NPC1 O15118 4/20 0.45
RAB9A P51151 4/20 0.45
L3MBTL1 Q9Y468 3/20 0.39
KDM4E B2RXH2 2/20 0.39
TP53 P04637 2/20 0.37
NFKB1 P19838 1/20 0.35
MAPK1 P28482 1/20 0.35
NFKB2 Q00653 1/20 0.35
RELA Q04206 1/20 0.35
HRH3 Q9Y5N1 1/20 0.35
CCR1 P32246 1/20 0.34
CCR5 P51681 1/20 0.34
CCR8 P51685 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
APP P05067 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP2D6 P10635 1/20 0.34
MAPT P10636 2/20 0.33
STAT3 P40763 1/20 0.33

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
SCHEMBL1174206 0.86 RAB9A (0.43) SMN1; SMN2NPC1RAB9AL3MBTL1KDM4E
SCHEMBL24622563 0.86 RAB9A (0.50) SMN1; SMN2NPC1RAB9AL3MBTL1KDM4E
SCHEMBL31280939 0.84 RAB9A (0.56) SMN1; SMN2NPC1RAB9AL3MBTL1KDM4E
SCHEMBL45857 0.84 CCR1 (0.46) SMN1; SMN2NPC1RAB9AL3MBTL1KDM4E
SCHEMBL7563886 0.84 RAB9A (0.56) SMN1; SMN2NPC1RAB9AL3MBTL1KDM4E
SCHEMBL12957904 0.79 RAB9A (0.37) SMN1; SMN2NPC1RAB9AL3MBTL1MAPK1
SCHEMBL24721263 0.77 IDO1 (0.50) SMN1; SMN2NPC1RAB9ATP53HRH3
SCHEMBL29750782 0.76 CCR1 (0.39) SMN1; SMN2NPC1RAB9AKDM4ETP53
SCHEMBL9346747 0.75 CCR1 (0.67) SMN1; SMN2NPC1RAB9AL3MBTL1KDM4E
SCHEMBL2056329 0.74 RAB9A (0.56) SMN1; SMN2NPC1RAB9AL3MBTL1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130040924-A1 BRIDGED POLYCYCLIC COMPOUND BASED COMPOSITIONS FOR THE INHIBITION AND AMELIORATION OF DISEASE ALLACCEM, INC. (US) 2013-02-14 US disclosed
US-8268381-B2 Methods and systems for coating a medical device ALLACCEM, INC. (US) 2012-09-18 US disclosed
US-8222239-B2 quaternary ammonium compounds, conjugated to polymers, used as microbiocides ALLACCEM, INC. (US) 2012-07-17 US disclosed
US-8188068-B2 Bridged polycyclic compound based compositions for coating oral surfaces in pets ALLACCEM, INC. (US) 2012-05-29 US disclosed
US-8153617-B2 Bridged polycyclic compound based compositions for coating oral surfaces in humans ALLACCEM, INC. (US) 2012-04-10 US disclosed
US-8153618-B2 Bridged polycyclic compound based compositions for topical applications for pets ALLACCEM, INC. (US) 2012-04-10 US disclosed
US-8067403-B2 Methods and systems for preparing an antimicrobial composition ALLACCEM, INC. (US) 2011-11-29 US disclosed
US-20110015300-A1 METHODS AND SYSTEMS FOR COATING A SURFACE ALLACCEM, INC. 2011-01-20 US disclosed
US-7713955-B2 Applying to a surface one or more bridged polycyclic compounds comprising at least two cyclic groups defined in part by quaternary ammonium moieties; microbiocides; self-cleaning ALLACCEM, INC. (US) 2010-05-11 US disclosed
US-20100004218-A1 BRIDGED POLYCYCLIC COMPOUND BASED COMPOSITIONS FOR RENAL THERAPY ALLACCEM, INC. 2010-01-07 US disclosed
US-20090105262-A1 Bridged polycyclic compound based compositions for coating oral surfaces in humans ALLACCEM, INC. 2009-04-23 US disclosed
US-20090074833-A1 BRIDGED POLYCYCLIC COMPOUND BASED COMPOSITIONS FOR CONTROLLING BONE RESORPTION ALLACCEM, INC. 2009-03-19 US disclosed
US-20090069435-A1 Bridged polycyclic compound based compositions for topical applications for pets ALLACCEM, INC. 2009-03-12 US disclosed
US-20090054528-A1 Bridged polycyclic compound based compositions for coating oral surfaces in pets ALLACCEM, INC. 2009-02-26 US disclosed
US-20080207581-A1 Applying to a surface one or more bridged polycyclic compounds comprising at least two cyclic groups defined in part by quaternary ammonium moieties; microbiocides; self-cleaning ALLACCEM, INC. 2008-08-28 US disclosed
US-20080020127-A1 Methods and systems for coating a medical device ALLACCEM, INC. 2008-01-24 US disclosed
US-20080021212-A1 Methods and systems for preparing an antimicrobial composition ALLACCEM, INC. 2008-01-24 US disclosed
US-20070202342-A1 Applying to an oral surface (teeth or gums)one or more bridged polycyclic compounds comprising at least two cyclic groups defined in part by quaternary ammonium moieties; microbiocides; self-cleaning; dentistry; bonding agents, resin cements, sealants ALLACCEM, INC. 2007-08-30 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 (9 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-20090105262-A1 Bridged polycyclic compound based compositions for coating oral surfaces in humans PAICS, KRTCAP2, OSTC SMN1; SMN2 437/4885NPC1 1844/4885RAB9A 1160/4885
US-20090069435-A1 Bridged polycyclic compound based compositions for topical applications for pets OTC, SLC16A8, SLC16A7 SMN1; SMN2 2897/4885NPC1 657/4885RAB9A 2983/4885
US-20090054528-A1 Bridged polycyclic compound based compositions for coating oral surfaces in pets PAICS, SLC16A8, CAD SMN1; SMN2 1523/4885NPC1 2751/4885RAB9A 785/4885
US-20080021212-A1 Methods and systems for preparing an antimicrobial composition DNMT1, TET2, POLR1C SMN1; SMN2 1784/4885NPC1 4513/4885RAB9A 3356/4885
US-20130040924-A1 BRIDGED POLYCYCLIC COMPOUND BASED COMPOSITIONS FOR THE INHIBITION AND AMELIORATION OF DISEASE PKD1, VHL, PKD2 SMN1; SMN2 69/4885NPC1 880/4885RAB9A 2771/4885
US-20080207581-A1 Applying to a surface one or more bridged polycyclic compounds comprising at least two cyclic groups defined in part by quaternary ammonium moieties; microbiocides; self-cleaning DNMT1, TET2, CD14 SMN1; SMN2 3889/4885NPC1 4421/4885RAB9A 3126/4885
US-20100004218-A1 BRIDGED POLYCYCLIC COMPOUND BASED COMPOSITIONS FOR RENAL THERAPY PKD1, PKD2, PAICS SMN1; SMN2 1411/4885NPC1 3931/4885RAB9A 2359/4885
US-20090074833-A1 BRIDGED POLYCYCLIC COMPOUND BASED COMPOSITIONS FOR CONTROLLING BONE RESORPTION BMP2, BMP1, BMP6 SMN1; SMN2 2265/4885NPC1 4523/4885RAB9A 2122/4885
US-20110015300-A1 METHODS AND SYSTEMS FOR COATING A SURFACE DNMT1, TET2, DNMT3A SMN1; SMN2 1791/4885NPC1 4681/4885RAB9A 3661/4885

“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.