SCHEMBL9945013

SCHEMBL9945013

CC(C)(O)CNc1cc(Cl)c(C(=O)O)cc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 6/20 0.41
MAPT P10636 3/20 0.41
LMNA P02545 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
HTT P42858 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
GPR55 Q9Y2T6 1/20 0.41
CDC25B P30305 1/20 0.38
KMT2A Q03164 4/20 0.38
MEN1 O00255 3/20 0.38
PLA2G1B P04054 1/20 0.38
ATG4B Q9Y4P1 1/20 0.38
SLC25A1 P53007 1/20 0.38
TSHR P16473 1/20 0.38
CDK5 Q00535 1/20 0.37
CDK5R1 Q15078 1/20 0.37

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
SCHEMBL9944765 0.84 HCAR3 (0.58) HCAR3MAPTLMNAHTTCDC25B
SCHEMBL9944804 0.81 MAPT (0.48) MAPTLMNACYP1A2CYP3A4CYP2D6
SCHEMBL9898957 0.79 HCAR3 (0.55) HCAR3MAPTLMNACYP1A2CYP3A4
SCHEMBL9945014 0.79 ALDH1A1 (0.47) MAPTLMNAHTTKMT2AMEN1
SCHEMBL9898758 0.78 MAPT (0.42) HCAR3MAPTHTTKMT2AMEN1
SCHEMBL9945023 0.77 MAPT (0.43) HCAR3MAPTLMNAHTTKMT2A
SCHEMBL3915677 0.77 SLC9A1 (0.51) HCAR3MAPTLMNACYP1A2CYP3A4
SCHEMBL9897866 0.76 MEN1 (0.48) MAPTLMNACYP1A2CYP3A4CYP2D6
SCHEMBL22725430 0.76 MAPT (0.61) MAPTLMNACYP1A2CYP3A4CYP2D6
SCHEMBL1790306 0.74 TSHR (0.49) CYP1A2CYP3A4CYP2D6CYP2C19KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES HCAR3 228/4885MAPT 4336/4885LMNA 1817/4885

“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.