SCHEMBL23914639

SCHEMBL23914639

CC(F)(F)COc1cc(N)c([N+](=O)[O-])cc1C#N

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.37
MAPT P10636 3/20 0.37
LMNA P02545 1/20 0.37
VCAM1 P19320 1/20 0.37
MBOAT4 Q96T53 2/20 0.35
RXFP1 Q9HBX9 1/20 0.34
AAK1 Q2M2I8 2/20 0.34
QPCT Q16769 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.33
HTT P42858 1/20 0.33

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
SCHEMBL23915452 0.90 MAPT (0.43) ALDH1A1MAPTLMNAVCAM1RXFP1
SCHEMBL23915453 0.83 MAPT (0.51) ALDH1A1MAPTLMNAVCAM1
SCHEMBL23914596 0.82 KDM4E (0.40) ALDH1A1MAPTMBOAT4AAK1QPCT
SCHEMBL23914956 0.81 ALDH1A1 (0.43) ALDH1A1MAPTLMNAHTT
SCHEMBL23914981 0.80 MAPT (0.48) ALDH1A1MAPTLMNAVCAM1SMN1; SMN2
SCHEMBL23909063 0.80 VCAM1 (0.38) ALDH1A1MAPTLMNAVCAM1RXFP1
SCHEMBL1511848 0.78 ALDH1A1 (0.46) ALDH1A1MAPTLMNAVCAM1HTT
SCHEMBL23909023 0.77 MEN1 (0.42) ALDH1A1MAPTVCAM1SMN1; SMN2HTT
SCHEMBL19606264 0.73 MAPT (0.50) ALDH1A1MAPTVCAM1RXFP1HTT
SCHEMBL2338470 0.73 ALDH1A1 (0.44) ALDH1A1MAPTVCAM1HTT

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
EP-3649119-B1 NOVEL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF FIBROSIS GALAPAGOS NV (BE) 2021-11-03 EP disclosed
US-20210315893-A1 NOVEL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF FIBROSIS GILEAD SCIENCES, INC. 2021-10-14 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-20210315893-A1 NOVEL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF FIBROSIS S1PR1, S1PR3, S1PR2 ALDH1A1 944/4885MAPT 4876/4885LMNA 449/4885

“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.