SCHEMBL1589904

SCHEMBL1589904

O=C(O)C(CO)n1ccc2c([N+](=O)[O-])cccc2c1=O

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.52
TDP1 Q9NUW8 1/20 0.45
GPR35 Q9HC97 1/20 0.39
ALDH1A1 P00352 4/20 0.39
CYP1A2 P05177 2/20 0.36
TSHR P16473 1/20 0.36
MEN1 O00255 3/20 0.36
KMT2A Q03164 3/20 0.36
MAPT P10636 2/20 0.36
DNA2 P51530 1/20 0.36
CASP6 P55212 1/20 0.36
CTDSP1 Q9GZU7 1/20 0.36
AR P10275 1/20 0.36
AKR1C4 P17516 1/20 0.36
AKR1C3 P42330 1/20 0.36
AKR1C2 P52895 1/20 0.36
AKR1C1 Q04828 1/20 0.36
CTSB P07858 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 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
SCHEMBL1589956 0.89 GAA (0.51) GAATDP1GPR35ALDH1A1MEN1
SCHEMBL1589953 0.89 GAA (0.51) GAATDP1GPR35ALDH1A1MEN1
SCHEMBL1591183 0.86 GAA (0.51) GAATDP1ALDH1A1MAPTAKR1C4
SCHEMBL1591182 0.86 GAA (0.51) GAATDP1ALDH1A1MAPTAKR1C4
SCHEMBL1590177 0.84 GAA (0.57) GAATDP1GPR35ALDH1A1MEN1
SCHEMBL29971427 0.84 GAA (0.57) GAATDP1GPR35ALDH1A1MEN1
SCHEMBL8233033 0.82 GAA (0.50) GAATDP1ALDH1A1MEN1KMT2A
SCHEMBL307659 0.82 GAA (0.58) GAATDP1ALDH1A1MEN1KMT2A
SCHEMBL1590080 0.82 GAA (0.58) GAATDP1GPR35ALDH1A1TSHR
SCHEMBL3007434 0.82 GAA (0.58) GAATDP1ALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1933622-B1 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF SECOND GENOME INC (US) 2016-03-09 EP disclosed
US-20110092476-A1 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof RENOVIS, INC. 2011-04-21 US disclosed
US-7816371-B2 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof RENOVIS, INC. (US) 2010-10-19 US disclosed
EP-1933622-A2 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF Renovis, Inc. (US) 2008-06-25 EP disclosed
WO-2007109192-A2 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF RENOVIS, INC. (US) 2007-09-27 WO disclosed
US-20070225324-A1 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof SECOND GENOME, INC. 2007-09-27 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 (2 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-20070225324-A1 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof P2RX7, P2RX3, P2RX2 GAA 4179/4885TDP1 2440/4885GPR35 73/4885
US-20110092476-A1 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof P2RX7, P2RX3, P2RX2 GAA 4179/4885TDP1 2440/4885GPR35 73/4885

“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.