SCHEMBL2798909

SCHEMBL2798909

O=[N+]([O-])c1cc(Cl)ccc1OCCCBr

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
S1PR4 O95977 5/20 0.59
KDM4E B2RXH2 1/20 0.51
PDE7A Q13946 1/20 0.50
LMNA P02545 4/20 0.49
PRSS1 P07477 4/20 0.49
ALDH1A1 P00352 4/20 0.48
NPC1 O15118 3/20 0.48
SMN1; SMN2 Q16637 3/20 0.48
RAB9A P51151 2/20 0.48
KMT2A Q03164 1/20 0.48
RECQL P46063 1/20 0.46
MAPT P10636 4/20 0.45
MAPK1 P28482 3/20 0.45
TSHR P16473 1/20 0.45
HPGD P15428 2/20 0.44
TP53 P04637 1/20 0.44

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
SCHEMBL7957556 0.92 S1PR4 (0.60) S1PR4KDM4EPDE7ALMNAPRSS1
SCHEMBL357386 0.85 S1PR4 (0.59) S1PR4KDM4EPDE7ALMNAPRSS1
SCHEMBL18347875 0.84 S1PR4 (0.50) S1PR4KDM4EPDE7ALMNAPRSS1
SCHEMBL358318 0.84 S1PR4 (0.61) S1PR4KDM4EPDE7ALMNAPRSS1
Hydrochloric Acid SCHEMBL515005 0.84 S1PR4 (0.58) S1PR4KDM4EPDE7ALMNAPRSS1
SCHEMBL363493 0.83 S1PR4 (0.64) S1PR4KDM4EPDE7ALMNAALDH1A1
SCHEMBL19174959 0.82 S1PR4 (0.67) S1PR4KDM4EPDE7ALMNAALDH1A1
SCHEMBL29684617 0.82 S1PR4 (0.67) S1PR4KDM4EPDE7ALMNAALDH1A1
Hydrochloric Acid SCHEMBL515006 0.81 S1PR4 (0.61) S1PR4KDM4EPDE7ALMNAPRSS1
SCHEMBL15005868 0.79 KDM4E (0.64) S1PR4KDM4EPDE7ALMNAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010077915-A1 NOVEL COMPOUNDS USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-07-08 WO disclosed
WO-2010077915-A1 NOVEL COMPOUNDS USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-07-08 WO disclosed
US-20100168080-A1 NOVEL COMPOUNDS USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS KHAMRAI UTTAM 2010-07-01 US disclosed
US-20100168080-A1 NOVEL COMPOUNDS USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS KHAMRAI UTTAM 2010-07-01 US disclosed
US-20100168080-A1 NOVEL COMPOUNDS USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS KHAMRAI UTTAM 2010-07-01 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 (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-20100168080-A1 NOVEL COMPOUNDS USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS CCR1, CCR5, CCR3 S1PR4 67/4885KDM4E 3087/4885PDE7A 373/4885

“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.