SCHEMBL22031390

SCHEMBL22031390

CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)c3ccccc23)C(=O)OC)c(F)c1)C(F)(F)F

nearest known ligand 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB2 P05107 1/20 0.33
ICAM1 P05362 1/20 0.33
ITGAL P20701 1/20 0.33
KMT2A Q03164 5/20 0.32
MEN1 O00255 3/20 0.32
HCRTR1 O43613 1/20 0.32
ATM Q13315 1/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
CXCR2 P25025 3/20 0.31
ALDH1A1 P00352 2/20 0.31
NOS3 P29474 2/20 0.31
NOS1 P29475 2/20 0.31
NOS2 P35228 2/20 0.31
TACR3 P29371 1/20 0.31
KDM4E B2RXH2 1/20 0.31
PKM P14618 1/20 0.31
TACR1 P25103 1/20 0.30
MAPT P10636 1/20 0.30
THRB P10828 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
SCHEMBL29671097 1.00 ITGB2 (0.33) ITGB2ICAM1ITGALKMT2AMEN1
SCHEMBL21979215 0.93 ITGB2 (0.40) ITGB2ICAM1ITGAL
SCHEMBL21979213 0.93 ITGB2 (0.40) ITGB2ICAM1ITGAL
SCHEMBL29671102 0.90 CXCR2 (0.34) NPC1RAB9ACXCR2
SCHEMBL22031387 0.90 CXCR2 (0.34) NPC1RAB9ACXCR2
SCHEMBL29671124 0.90 CXCR2 (0.34) NPC1RAB9ACXCR2
SCHEMBL28568330 0.90 CXCR2 (0.34) NPC1RAB9ACXCR2
SCHEMBL22016493 0.87 CXCR2 (0.31) CXCR2
SCHEMBL29736511 0.87 CXCR2 (0.31) CXCR2
SCHEMBL22035474 0.84 ITGB2 (0.46) ITGB2ICAM1ITGALKMT2AMEN1

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-20220152014-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. (US) 2022-05-19 US disclosed
US-11179383-B2 Compounds for inhibition of α4β7 integrin GILEAD SCIENCES, INC. (US) 2021-11-23 US disclosed
US-20200163953-A1 Compounds for Inhibition of Alpha 4 Beta 7 Integrin GILEAD SCIENCES, INC. 2020-05-28 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-20200163953-A1 Compounds for Inhibition of Alpha 4 Beta 7 Integrin ITGB7, ITGB4, ITGA4 ITGB2 5/4885ICAM1 32/4885ITGAL 6/4885
US-11179383-B2 Compounds for inhibition of α4β7 integrin ITGB7, ITGB4, ITGA4 ITGB2 9/4885ICAM1 36/4885ITGAL 10/4885
US-20220152014-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 ITGB2 5/4885ICAM1 32/4885ITGAL 6/4885

“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.