SCHEMBL25063677

SCHEMBL25063677

COc1cc(-c2ccc3c(c2)C2(NC(=O)NC2=O)c2cccnc2-3)cc2c1-c1ccccc1C21NC(=O)NC1=O

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ AKR1A1 P14550 11/20 0.43
▸ AKR1B1 P15121 11/20 0.43
▸ ITGA4 P13612 1/20 0.43
▸ MAPT P10636 2/20 0.38
▸ MEN1 O00255 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ NPSR1 Q6W5P4 1/20 0.38
▸ ADAM17 P78536 2/20 0.35
▸ KDM4E B2RXH2 1/20 0.35
▸ ALDH1A1 P00352 1/20 0.35
▸ RECQL P46063 1/20 0.35
▸ TNF P01375 3/20 0.34
▸ CRHBP P24387 1/20 0.33
▸ CRHR2 Q13324 1/20 0.33

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
SCHEMBL22380713 0.80 AKR1B1 (0.44) AKR1A1AKR1B1ITGA4MAPTMEN1
SCHEMBL9671809 0.79 ITGA4 (0.68) AKR1A1AKR1B1ITGA4MAPTMEN1
SCHEMBL25063575 0.75 ITGA4 (0.58) AKR1A1AKR1B1ITGA4CRHBPCRHR2
SCHEMBL21095592 0.73 ITGA4 (0.61) AKR1A1AKR1B1ITGA4MAPTADAM17
SCHEMBL9672105 0.73 AKR1A1 (0.68) AKR1A1AKR1B1ITGA4
SCHEMBL9671558 0.73 AKR1B1 (0.59) AKR1A1AKR1B1ITGA4CRHBPCRHR2
SCHEMBL10907091 0.73 AKR1B1 (0.68) AKR1A1AKR1B1ITGA4MEN1KMT2A
SCHEMBL21095582 0.71 ITGA4 (0.58) AKR1A1AKR1B1ITGA4MAPTALDH1A1
SCHEMBL25892639 0.71 ITGA4 (0.58) AKR1A1AKR1B1ITGA4MAPTALDH1A1
SCHEMBL21095580 0.70 AKR1A1 (0.58) AKR1A1AKR1B1ITGA4CRHBPCRHR2

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230054339-A1 COMPOSITIONS AND METHODS OF MODULATING S-NITROSYLATION UNIV CASE WESTERN RESERVE (US) 2023-02-23 — — 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 (1 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-20230054339-A1 COMPOSITIONS AND METHODS OF MODULATING S-NITROSYLATION AKR1B1, AKR1C2, AKR1A1 AKR1A1 3/4885AKR1B1 1/4885ITGA4 4749/4885

“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.

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