SCHEMBL17801898

SCHEMBL17801898

O=C1COc2c(cccc2[N+](=O)[O-])CN1CC1CC1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GRM2 Q14416 1/20 0.43
ACKR3 P25106 4/20 0.41
CHRNB4 P30926 2/20 0.35
CHRNA3 P32297 2/20 0.35
ACHE P22303 2/20 0.34
PARP1 P09874 1/20 0.33
LMNA P02545 2/20 0.32
CHRNB2 P17787 1/20 0.32
CHRNA4 P43681 1/20 0.32
ALDH1A1 P00352 3/20 0.32
MAPT P10636 2/20 0.32
MITF O75030 1/20 0.32
HTT P42858 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
MEN1 O00255 1/20 0.31
NPC1 O15118 1/20 0.31
S1PR4 O95977 1/20 0.31
S1PR1 P21453 1/20 0.31
KMT2A Q03164 1/20 0.31
DRD2 P14416 1/20 0.31

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
SCHEMBL20873625 0.82 LMNA (0.38) CHRNB4CHRNA3ACHEPARP1LMNA
SCHEMBL19582220 0.81 PARP1 (0.39) CHRNB4CHRNA3ACHEPARP1LMNA
SCHEMBL17802028 0.80 ACKR3 (0.43) ACKR3PARP1
SCHEMBL17801978 0.77 ACKR3 (0.40) GRM2ACKR3CHRNB4CHRNA3ACHE
SCHEMBL24469503 0.76 PARP1 (0.49) GRM2ACHEPARP1MAPTMEN1
SCHEMBL20873638 0.76 L3MBTL1 (0.46) GRM2LMNAALDH1A1MAPTSMN1; SMN2
SCHEMBL19582607 0.73 ACKR3 (0.57) ACKR3PARP1
SCHEMBL4033048 0.72 PARP1 (0.46) GRM2ACHEPARP1MAPTMEN1
SCHEMBL4033749 0.72 PARP1 (0.47) GRM2ACHEPARP1MAPTMEN1
SCHEMBL19582463 0.71 GRM2 (0.50) GRM2ACKR3CHRNB4CHRNA3ACHE

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
CN-107001279-B CXCR7 receptor modulators 爱杜西亚药品有限公司 2020-10-20 CN disclosed
EP-3227263-B1 CXCR7 RECEPTOR MODULATORS IDORSIA PHARMACEUTICALS LTD (CH) 2019-04-10 EP disclosed
US-10202368-B2 CXCR7 receptor modulators IDORSIA PHARMACEUTICALS LTD. (CH) 2019-02-12 US disclosed
US-20170327493-A1 CXCR7 RECEPTOR MODULATORS IDORSIA PHARMACEUTICALS LTD (CH) 2017-11-16 US disclosed
EP-3227263-A1 CXCR7 RECEPTOR MODULATORS Actelion Pharmaceuticals Ltd (CH) 2017-10-11 EP disclosed
WO-2016087370-A1 CXCR7 RECEPTOR MODULATORS ACTELION PHARMACEUTICALS LTD (CH) 2016-06-09 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 (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-10202368-B2 CXCR7 receptor modulators CXCR1, CXCR5, CXCR2 GRM2 877/4885ACKR3 8/4885CHRNB4 801/4885
US-20170327493-A1 CXCR7 RECEPTOR MODULATORS CXCR1, CXCR5, CXCR2 GRM2 961/4885ACKR3 9/4885CHRNB4 770/4885

“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.