SCHEMBL898778

SCHEMBL898778

Cc1cc(NCCNC(=O)O)cc(C)[n+]1[O-]

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 1/20 0.35
MTNR1B P49286 1/20 0.35
TSHR P16473 1/20 0.34
MAPT P10636 6/20 0.33
ALDH1A1 P00352 3/20 0.33
HTT P42858 2/20 0.33
KDM4E B2RXH2 2/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
EPHX1 P07099 1/20 0.31
LMNA P02545 1/20 0.31
POLB P06746 1/20 0.31
MAPK1 P28482 1/20 0.31
KMT2A Q03164 2/20 0.30
MEN1 O00255 1/20 0.30
RXFP1 Q9HBX9 1/20 0.30

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
SCHEMBL899401 0.79 ALDH1A1 (0.33) MTNR1AMTNR1BALDH1A1LMNA
Hydrochloric Acid SCHEMBL899191 0.73 TSHR (0.38) TSHRMAPTALDH1A1HTTKDM4E
SCHEMBL3565228 0.70 EPHX1 (0.54) MTNR1AMTNR1BTSHRMAPTALDH1A1
SCHEMBL15286592 0.68 LMNA (0.34) MAPTALDH1A1HTTKDM4ECYP1A2
SCHEMBL4484114 0.66 MEN1 (0.47) MAPTALDH1A1CYP3A4CYP2D6CYP2C9
SCHEMBL8200040 0.66 BCHE (0.49) ALDH1A1HTTKDM4EL3MBTL1CYP1A2
SCHEMBL7994942 0.66 MAPT (0.45) TSHRMAPTALDH1A1HTTKDM4E
SCHEMBL4474317 0.66 MAPT (0.43) MAPTALDH1A1HTTKDM4ECYP3A4
SCHEMBL7984789 0.64 MAPT (0.64) MAPTALDH1A1HTTKDM4ECYP3A4
SCHEMBL28106661 0.64 DDX3X (0.51) MTNR1AMTNR1BTSHRMAPTALDH1A1

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
EP-2621903-B1 N-HETEROARYL COMPOUNDS INTERVET INT BV (NL) 2017-03-01 EP disclosed
US-8877934-B2 N-heteroaryl compounds INTERVET INC. (US) 2014-11-04 US disclosed
EP-2621903-A1 N-HETEROARYL COMPOUNDS Intervet International B.V. (NL) 2013-08-07 EP disclosed
US-20130196993-A1 N-HETEROARYL COMPOUNDS INTERVET INC. 2013-08-01 US disclosed
WO-2012041873-A1 N-HETEROARYL COMPOUNDS INTERVET INTERNATIONAL B.V. (NL) 2012-04-05 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-20130196993-A1 N-HETEROARYL COMPOUNDS HNMT, SQLE, PIGO MTNR1A 1551/4885MTNR1B 935/4885TSHR 4440/4885

“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.