SCHEMBL22017387

SCHEMBL22017387

COC(=O)[C@@H](N)Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1OCCCO2

nearest known ligand 0.35

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.35
ALDH1A1 P00352 2/20 0.31
NPC1 O15118 2/20 0.31
RAB9A P51151 2/20 0.31
SMN1; SMN2 Q16637 2/20 0.31
MME P08473 2/20 0.31
NR3C2 P08235 1/20 0.31
P2RX7 Q99572 1/20 0.30
CASR P41180 1/20 0.30
SLC6A3 Q01959 4/20 0.30
POLB P06746 1/20 0.30
L3MBTL1 Q9Y468 1/20 0.30
TAS1R3 Q7RTX0 1/20 0.30
TAS1R1 Q7RTX1 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
SCHEMBL22016795 0.96 PTGS2 (0.34) PTGS2ALDH1A1MMENR3C2P2RX7
SCHEMBL29736237 0.89 PTGS2 (0.33) PTGS2NR3C2SLC6A3
SCHEMBL22016828 0.89 PTGS2 (0.33) PTGS2SLC6A3
SCHEMBL21955270 0.88 USP2 (0.36) ALDH1A1MMEPOLBL3MBTL1
SCHEMBL21955267 0.88 USP2 (0.36) ALDH1A1MMEPOLBL3MBTL1
SCHEMBL21955082 0.83 USP2 (0.38) ALDH1A1MMEPOLBL3MBTL1
SCHEMBL21955085 0.83 USP2 (0.38) ALDH1A1MMEPOLBL3MBTL1
SCHEMBL29736542 0.82 NOS2 (0.37) TAS1R3TAS1R1
SCHEMBL29736602 0.82 NPC1 (0.36) NPC1RAB9APOLBTAS1R3TAS1R1
SCHEMBL22035257 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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220226337-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. 2022-07-21 US disclosed
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 (3 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-20220226337-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 PTGS2 2563/4885ALDH1A1 823/4885NPC1 1334/4885
US-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 PTGS2 2563/4885ALDH1A1 823/4885NPC1 1334/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 PTGS2 2563/4885ALDH1A1 823/4885NPC1 1334/4885

“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.