SCHEMBL1896783

SCHEMBL1896783

CC1(C)OCC(Cn2ccc3c([N+](=O)[O-])cccc3c2=O)O1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.48
ALDH1A1 P00352 7/20 0.42
NPSR1 Q6W5P4 1/20 0.42
TDP1 Q9NUW8 2/20 0.38
TMEM97 Q5BJF2 2/20 0.38
SIGMAR1 Q99720 2/20 0.38
LMNA P02545 2/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
BRD4 O60885 1/20 0.36
ABL1 P00519 1/20 0.36
RAB9A P51151 1/20 0.36
RIN1 Q13671 1/20 0.36
PLK4 O00444 1/20 0.36
FLT4 P35916 1/20 0.36
KDR P35968 1/20 0.36
TEK Q02763 1/20 0.36
TSHR P16473 2/20 0.36
KDM4E B2RXH2 2/20 0.36
HPGD P15428 2/20 0.36
HSD17B10 Q99714 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
SCHEMBL12668507 0.84 ALDH1A1 (0.50) ALDH1A1NPSR1TMEM97SIGMAR1LMNA
SCHEMBL1897052 0.82 ALDH1A1 (0.46) ALDH1A1NPSR1TMEM97SIGMAR1LMNA
SCHEMBL1899028 0.82 ALDH1A1 (0.46) ALDH1A1NPSR1TMEM97SIGMAR1LMNA
SCHEMBL3747832 0.75 GAA (0.51) GAAALDH1A1TDP1KMT2APOLB
SCHEMBL9395019 0.74 GAA (0.66) GAAALDH1A1TDP1SMN1; SMN2RAB9A
SCHEMBL17577828 0.72 GAA (0.50) GAAALDH1A1TDP1BRD4KMT2A
SCHEMBL12702854 0.71 GAA (0.67) GAAALDH1A1TDP1
SCHEMBL1895133 0.71 CNR1 (0.41) TMEM97SIGMAR1HSD17B10KMT2ANPC1
SCHEMBL1589919 0.71 GAA (0.58) GAAALDH1A1TDP1LMNASMN1; SMN2
SCHEMBL1589992 0.70 GAA (0.48) GAAALDH1A1TDP1SMN1; SMN2TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1937643-B1 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF SECOND GENOME INC (US) 2016-07-13 EP disclosed
EP-1937643-B1 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF SECOND GENOME INC (US) 2016-07-13 EP disclosed
US-8779144-B2 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof EVOTEC (US) INC. (US) 2014-07-15 US disclosed
US-8779144-B2 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof EVOTEC (US) INC. (US) 2014-07-15 US disclosed
US-8779144-B2 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof EVOTEC (US) INC. (US) 2014-07-15 US disclosed
US-20110118287-A1 Bicycloheteroaryl Compounds As P2X7 Modulators and Uses Thereof RENOVIS, INC. (US) 2011-05-19 US disclosed
US-20110118287-A1 Bicycloheteroaryl Compounds As P2X7 Modulators and Uses Thereof RENOVIS, INC. (US) 2011-05-19 US disclosed
US-20110118287-A1 Bicycloheteroaryl Compounds As P2X7 Modulators and Uses Thereof RENOVIS, INC. (US) 2011-05-19 US disclosed
EP-1937643-A2 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF Renovis, Inc. (US) 2008-07-02 EP disclosed
WO-2007109160-A9 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF RENOVIS INC (US) 2007-11-15 WO disclosed
WO-2007109160-A2 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF RENOVIS, INC. (US) 2007-09-27 WO 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-20110118287-A1 Bicycloheteroaryl Compounds As P2X7 Modulators and Uses Thereof P2RX7, P2RX3, P2RX1 GAA 4075/4885ALDH1A1 3160/4885NPSR1 292/4885

“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.