SCHEMBL2123530

SCHEMBL2123530

N=C(NO)c1ccnc2c1ccn2CCCC(=O)O

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.38
CSNK2A2 P19784 1/20 0.37
CSNK2A1 P68400 1/20 0.37
CNR1 P21554 6/20 0.34
CNR2 P34972 6/20 0.34
MAPK13 O15264 1/20 0.34
MAPK12 P53778 1/20 0.34
MAPK11 Q15759 1/20 0.34
MAPK14 Q16539 1/20 0.34
FABP4 P15090 1/20 0.33
FABP5 Q01469 1/20 0.33
ESR1 P03372 1/20 0.33
KDM4E B2RXH2 1/20 0.33
MTNR1A P48039 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL2125738 0.93 ESR1 (0.40) HDAC3ESR1MTNR1ASMN1; SMN2
SCHEMBL2133190 0.84 TNF (0.48) CNR1CNR2
SCHEMBL3469887 0.83 CSNK2A2 (0.44) HDAC3CSNK2A2CSNK2A1MAPK13MAPK12
SCHEMBL2125588 0.79 FPR2 (0.41) CNR2
SCHEMBL2616388 0.75 ESR1 (0.44) ESR1MTNR1ASMN1; SMN2
SCHEMBL18638435 0.73 CAMKK1 (0.38) KDM4E
SCHEMBL15646004 0.70 ITGB3 (0.38) CNR1CNR2KDM4E
SCHEMBL21137545 0.70 NOTUM (0.43) CSNK2A2CSNK2A1MAPK13MAPK12MAPK11
SCHEMBL28922916 0.70 MTNR1A (0.59) CSNK2A2CSNK2A1CNR2ESR1MTNR1A
SCHEMBL18638434 0.68

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2443115-B1 Pyrrolo-pyridine derivatives useful to treat diseases connected to S1P1 receptors GLAXO GROUP LTD (GB) 2013-08-28 EP disclosed
US-20120101123-A1 COMPOUNDS GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
EP-2443115-A1 COMPOUNDS Glaxo Group Limited (GB) 2012-04-25 EP disclosed
WO-2010145201-A1 COMPOUNDS GLAXO GROUP LIMITED (GB) 2010-12-23 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-20120101123-A1 COMPOUNDS CYP11B2, CYP11B1, GPR119 HDAC3 483/4885CSNK2A2 749/4885CSNK2A1 836/4885

“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.