SCHEMBL230689

SCHEMBL230689

O=C(NCCCO)OCc1cccc2c1Cc1ccccc1-2

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PNMT P11086 1/20 0.45
HTT P42858 2/20 0.43
DRD2 P14416 2/20 0.41
DRD4 P21917 2/20 0.41
DRD3 P35462 2/20 0.41
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
KEAP1 Q14145 4/20 0.40
NFE2L2 Q16236 4/20 0.40
KMT2A Q03164 1/20 0.40
EPHX1 P07099 2/20 0.39
DPP8 Q6V1X1 1/20 0.38
DPP7 Q9UHL4 1/20 0.38
PREP P48147 2/20 0.37
TGM2 P21980 1/20 0.37
LMNA P02545 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
HTR7 P34969 1/20 0.36
HTR2B P41595 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
SCHEMBL7801433 0.93 PNMT (0.47) PNMTHTTDRD2DRD4DRD3
SCHEMBL8471450 0.89 PNMT (0.44) PNMTHTTDRD2DRD4DRD3
SCHEMBL28586408 0.89 HTT (0.57) PNMTHTTDRD2DRD4DRD3
Hydrochloric Acid SCHEMBL31587774 0.88 PNMT (0.49) PNMTHTTDRD2DRD4DRD3
SCHEMBL4663188 0.88 KMT2A (0.46) PNMTHTTDRD2DRD4DRD3
SCHEMBL8642710 0.88 KMT2A (0.54) PNMTHTTDRD2DRD4DRD3
SCHEMBL7343998 0.87 KMT2A (0.56) PNMTHTTDRD2DRD4DRD3
SCHEMBL2565052 0.87 KMT2A (0.56) PNMTHTTDRD2DRD4DRD3
SCHEMBL6036900 0.87 PNMT (0.48) PNMTHTTDRD2DRD4DRD3
SCHEMBL27963950 0.87 TRPA1 (0.46) PNMTHTTDRD2DRD4DRD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2264043-B1 Heterobifunctional pan-selectin inhibitors GLYCOMIMETICS INC (US) 2017-11-08 EP disclosed
US-20160361332-A1 HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS GLYCOMIMETICS INC (US) 2016-12-15 US disclosed
US-20140178303-A1 HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS GLYCOMIMETICS, INC. (US) 2014-06-26 US disclosed
US-RE44778-E1 Heterobifunctional pan-selectin inhibitors GLYCOMIMETICS, INC. (US) 2014-02-25 US disclosed
US-8633303-B2 Heterobifunctional pan-selectin inhibitors GLYCOMIMETICS, INC. (US) 2014-01-21 US disclosed
EP-1934236-B1 HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS GLYCOMIMETICS INC (US) 2012-11-21 EP disclosed
US-20120004190-A1 HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS GLYCOMIMETICS, INC. (US) 2012-01-05 US disclosed
US-7989601-B2 Heterobifunctional pan-selectin inhibitors GLYCOMIMETICS, INC. (US) 2011-08-02 US disclosed
EP-2264043-A1 Heterobifunctional pan-selectin inhibitors GlycoMimetics, Inc. (US) 2010-12-22 EP disclosed
US-20100204170-A1 HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS GLYCOMIMETICS, INC. (US) 2010-08-12 US disclosed
US-7728117-B2 Heterobifunctional pan-selectin inhibitors GLYCOMIMETICS, INC. (US) 2010-06-01 US disclosed
US-20070054870-A1 glycomimetics; selectin binding modulators for use in treatment ofinflammatory, autoimmune, infection, cancer, shock, thrombosis, wounds, burns, reperfusion injury, blood, leukocyte-mediated lung injury, spinal cord damage, digestive tract mucous membrane disorders, osteoporosis, arthritis and asthma GLYCOMIMETICS, INC. (US) 2007-03-08 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 (5 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-20120004190-A1 HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS SELE, SELP, BSG PNMT 581/4885HTT 4462/4885DRD2 2797/4885
US-20160361332-A1 HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS SELE, SELP, BSG PNMT 581/4885HTT 4462/4885DRD2 2797/4885
US-20070054870-A1 glycomimetics; selectin binding modulators for use in treatment ofinflammatory, autoimmune, infection, cancer, shock, thrombosis, wounds, burns, reperfusion injury, blood, leukocyte-mediated lung injury, spinal cord damage, digestive tract mucous membrane disorders, osteoporosis, arthritis and asthma BSG, SELE, SELL PNMT 2072/4885HTT 4884/4885DRD2 4067/4885
US-20100204170-A1 HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS SELE, SELP, BSG PNMT 581/4885HTT 4462/4885DRD2 2797/4885
US-20140178303-A1 HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS SELE, SELP, BSG PNMT 581/4885HTT 4462/4885DRD2 2797/4885

“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.