SCHEMBL21883395

SCHEMBL21883395

N#CC1(c2ccc3c(c2)OC(F)(F)O3)CCC(O)C1

nearest known ligand 0.38

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CFTR P13569 11/20 0.38
SLC6A4 P31645 4/20 0.38
SLC6A3 Q01959 4/20 0.38
SMYD3 Q9H7B4 1/20 0.34
CTNNB1 P35222 2/20 0.34
WNT3A P56704 2/20 0.34
PDE2A O00408 1/20 0.33
GPR183 P32249 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
SCHEMBL350025 0.82 PDE2A (0.39) CFTRPDE2A
Water SCHEMBL2201519 0.79 PDE2A (0.37) CFTRCTNNB1WNT3APDE2A
SCHEMBL28409092 0.79 PDE2A (0.37) CFTRSLC6A4SLC6A3PDE2A
SCHEMBL21820651 0.79 SLC6A4 (0.37) CFTRSLC6A4SLC6A3PDE2A
SCHEMBL22099906 0.76 CFTR (0.36) CFTRSMYD3CTNNB1WNT3APDE2A
SCHEMBL21961921 0.74 PDE2A (0.36) CFTRSLC6A4SLC6A3CTNNB1WNT3A
SCHEMBL4620287 0.73 CFTR (0.44) CFTR
SCHEMBL21820755 0.73 PDE4A (0.37) CFTRCTNNB1WNT3APDE2A
SCHEMBL13887044 0.71 MEN1 (0.46)
SCHEMBL17644323 0.70 PIK3CA (0.39) CFTRSMYD3CTNNB1WNT3APDE2A

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-10961266-B2 Chemoselective methylene hydroxylation in aromatic molecules THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2021-03-30 US disclosed
US-20200087331-A1 CHEMOSELECTIVE METHYLENE HYDROXYLATION IN AROMATIC MOLECULES THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS 2020-03-19 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 (2 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-10961266-B2 Chemoselective methylene hydroxylation in aromatic molecules PAH, DBH, AHR CFTR 4476/4885SLC6A4 2694/4885SLC6A3 290/4885
US-20200087331-A1 CHEMOSELECTIVE METHYLENE HYDROXYLATION IN AROMATIC MOLECULES PAH, DBH, AHR CFTR 4476/4885SLC6A4 2694/4885SLC6A3 290/4885

“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.