SCHEMBL22017697

SCHEMBL22017697

COC(=O)[C@@H](N)Cc1ccc(Br)c2c1CCCO2

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.33
HTR2C P28335 4/20 0.32
HTR2B P41595 4/20 0.32
HTR2A P28223 3/20 0.32
HTR1A P08908 3/20 0.32
HTR6 P50406 2/20 0.32
HTR4 Q13639 2/20 0.32
ADRA2A P08913 1/20 0.32
ADRA2C P18825 1/20 0.32
HTR1B P28222 1/20 0.32
ALDH1A1 P00352 1/20 0.32
HTR1D P28221 1/20 0.32
HTR7 P34969 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
SCHEMBL29736506 1.00 PTGS2 (0.33) PTGS2HTR2CHTR2BHTR2AHTR1A
Hydrochloric Acid SCHEMBL29736398 0.99 ALDH1A1 (0.34) PTGS2HTR2CHTR2BHTR2AHTR1A
Hydrochloric Acid SCHEMBL28588530 0.99 ALDH1A1 (0.34) PTGS2HTR2CHTR2BHTR2AHTR1A
SCHEMBL29736486 0.92 HTR2C (0.34) PTGS2HTR2CHTR2BHTR2AHTR1A
SCHEMBL21954938 0.86 USP2 (0.36) ALDH1A1
SCHEMBL21954939 0.86 USP2 (0.36) ALDH1A1
Hydrochloric Acid SCHEMBL21955058 0.85 PKM (0.35) ALDH1A1
Hydrochloric Acid SCHEMBL21955059 0.85 PKM (0.35) ALDH1A1
SCHEMBL29736282 0.84 MEN1 (0.36) PTGS2ALDH1A1
SCHEMBL22017092 0.82 PTGS2 (0.32) PTGS2

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 PTGS2 2563/4885HTR2C 4303/4885HTR2B 2861/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 PTGS2 2563/4885HTR2C 4303/4885HTR2B 2861/4885

“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.