SCHEMBL22017120

SCHEMBL22017120

COC(=O)[C@@H](N)Cc1ccc(Br)c2c1COC2

nearest known ligand 0.34

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.34
PTGS2 P35354 3/20 0.33
SLC6A3 Q01959 2/20 0.32
IDO1 P14902 1/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31
POLB P06746 1/20 0.30
KIF11 P52732 1/20 0.30

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
Hydrochloric Acid SCHEMBL29736372 0.99 ALDH1A1 (0.36) ALDH1A1PTGS2SLC6A3IDO1MEN1
SCHEMBL21955158 0.83 USP2 (0.41) ALDH1A1MEN1KMT2APOLB
Hydrochloric Acid SCHEMBL21955355 0.82 PKM (0.40) ALDH1A1MEN1KMT2APOLB
Hydrochloric Acid SCHEMBL21955352 0.82 PKM (0.40) ALDH1A1MEN1KMT2APOLB
SCHEMBL25311998 0.78 ALDH1A1 (0.36) ALDH1A1PTGS2MEN1KMT2APOLB
SCHEMBL25311996 0.78 ALDH1A1 (0.36) ALDH1A1PTGS2MEN1KMT2APOLB
SCHEMBL22017697 0.78 PTGS2 (0.33) ALDH1A1PTGS2
SCHEMBL29736506 0.78 PTGS2 (0.33) ALDH1A1PTGS2
SCHEMBL29736356 0.78 EZH2 (0.35) ALDH1A1MEN1KMT2A
SCHEMBL29736282 0.77 MEN1 (0.36) ALDH1A1PTGS2IDO1MEN1KMT2A

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-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin GILEAD SCIENCES, INC. (US) 2022-01-18 US disclosed
US-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. 2020-05-21 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-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 ALDH1A1 823/4885PTGS2 2563/4885SLC6A3 3820/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 ALDH1A1 823/4885PTGS2 2563/4885SLC6A3 3820/4885

“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.