SCHEMBL21883044

SCHEMBL21883044

COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)cc1

nearest known ligand 0.62

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.62
SMN1; SMN2 Q16637 3/20 0.62
HTT P42858 1/20 0.62
HPGD P15428 2/20 0.49
NPC1 O15118 1/20 0.49
ACE P12821 1/20 0.47
FKBP1A P62942 3/20 0.46
ALOX5 P09917 1/20 0.45
KLK5 Q9Y337 1/20 0.45
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
MAPT P10636 1/20 0.44

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
SCHEMBL4296465 0.87 HPGD (0.57) ALDH1A1SMN1; SMN2HPGDFKBP1AMAPT
SCHEMBL6639156 0.87 ACE (0.59) ALDH1A1HPGDACEFKBP1AALOX5
SCHEMBL10509005 0.87 ACE (0.59) ALDH1A1HPGDACEFKBP1AALOX5
SCHEMBL11494753 0.85 ALDH1A1 (0.55) ALDH1A1SMN1; SMN2HTTNPC1ACE
SCHEMBL5740221 0.84 SMN1; SMN2 (0.54) ALDH1A1SMN1; SMN2HTTHPGDNPC1
SCHEMBL5740226 0.84 SMN1; SMN2 (0.54) ALDH1A1SMN1; SMN2HTTHPGDNPC1
SCHEMBL11162409 0.81 ALDH1A1 (0.56) ALDH1A1SMN1; SMN2HTTHPGDACE
SCHEMBL30600066 0.81 DPP4 (0.45) ALDH1A1SMN1; SMN2HTTHPGDACE
SCHEMBL22811118 0.81 ALDH1A1 (0.55) ALDH1A1ACE
SCHEMBL28514213 0.80 ALDH1A1 (0.55) ALDH1A1HPGDNPC1KMT2A

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 ALDH1A1 415/4885SMN1; SMN2 2130/4885HTT 1492/4885
US-20200087331-A1 CHEMOSELECTIVE METHYLENE HYDROXYLATION IN AROMATIC MOLECULES PAH, DBH, AHR ALDH1A1 415/4885SMN1; SMN2 2130/4885HTT 1492/4885

“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.