SCHEMBL22016805

SCHEMBL22016805

COC(=O)[C@@H](N)Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1COC2

nearest known ligand 0.34

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.34
P2RX7 Q99572 2/20 0.33
ROCK2 O75116 2/20 0.33
ROCK1 Q13464 1/20 0.33
SLC6A3 Q01959 4/20 0.33
HDAC8 Q9BY41 1/20 0.32
MME P08473 2/20 0.31
NR3C2 P08235 1/20 0.31
ALDH1A1 P00352 1/20 0.31
CHRM3 P20309 4/20 0.31
POLB P06746 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL29736427 1.00 PTGS2 (0.34) PTGS2P2RX7ROCK2ROCK1SLC6A3
SCHEMBL29736135 0.88 PTGS2 (0.36) PTGS2HDAC8NR3C2ALDH1A1POLB
SCHEMBL21955013 0.87 CYP2C9 (0.38) MMEALDH1A1POLBL3MBTL1
SCHEMBL21955012 0.87 CYP2C9 (0.38) MMEALDH1A1POLBL3MBTL1
SCHEMBL22016828 0.81 PTGS2 (0.33) PTGS2SLC6A3
SCHEMBL29736237 0.81 PTGS2 (0.33) PTGS2SLC6A3NR3C2
SCHEMBL22016795 0.81 PTGS2 (0.34) PTGS2P2RX7HDAC8MMENR3C2
SCHEMBL24198688 0.81 NOS2 (0.36)
SCHEMBL29736183 0.80 NPC1 (0.37) P2RX7ALDH1A1POLB
SCHEMBL22017387 0.80 PTGS2 (0.35) PTGS2P2RX7SLC6A3MMENR3C2

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 2563/4885P2RX7 552/4885ROCK2 992/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 PTGS2 2563/4885P2RX7 552/4885ROCK2 992/4885

“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.