SCHEMBL9899055

SCHEMBL9899055

CNc1c([N+](=O)[O-])cc(C(=O)N[C@H]2CC[C@H](C(F)(F)F)CC2)c(N2CC3CC3C2)c1C

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGES O14684 7/20 0.38
ALDH1A1 P00352 3/20 0.38
POLB P06746 1/20 0.37
MITF O75030 1/20 0.33
MAPT P10636 2/20 0.32
TDP1 Q9NUW8 1/20 0.32
TAS1R3 Q7RTX0 1/20 0.32
TAS1R1 Q7RTX1 1/20 0.32
TAS1R2 Q8TE23 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
RECQL P46063 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
PDE5A O76074 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
SCHEMBL9899057 1.00 PTGES (0.38) PTGESALDH1A1POLBMITFMAPT
SCHEMBL9899058 1.00 PTGES (0.38) PTGESALDH1A1POLBMITFMAPT
SCHEMBL9944792 0.90 TAS1R3 (0.42) ALDH1A1POLBTAS1R3TAS1R1TAS1R2
SCHEMBL9897663 0.85 PTGES (0.40) PTGESTAS1R3TAS1R1TAS1R2PDE5A
SCHEMBL9897667 0.85 PTGES (0.40) PTGESTAS1R3TAS1R1TAS1R2PDE5A
SCHEMBL9897664 0.85 PTGES (0.40) PTGESTAS1R3TAS1R1TAS1R2PDE5A
SCHEMBL9899594 0.82 ALDH1A1 (0.47) PTGESALDH1A1POLBMITFMAPT
SCHEMBL9899596 0.82 ALDH1A1 (0.47) PTGESALDH1A1POLBMITFMAPT
SCHEMBL9946607 0.82 PTGES (0.43) PTGESALDH1A1POLBMITF
SCHEMBL9898930 0.81 ALDH1A1 (0.45) PTGESALDH1A1POLBMITF

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
US-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
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
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 PTGES 3/4885ALDH1A1 126/4885POLB 2315/4885

“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.