SCHEMBL21095591

SCHEMBL21095591

O=C1NC(=O)C2(N1)c1ccccc1-c1ccc(-c3cnccn3)cc12

nearest known ligand 0.57

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 1/20 0.57
▸ AKR1A1 P14550 12/20 0.56
▸ AKR1B1 P15121 12/20 0.56
▸ ADAM17 P78536 1/20 0.40
▸ CRHBP P24387 1/20 0.38
▸ CRHR2 Q13324 1/20 0.38
▸ PDK2 Q15119 1/20 0.38
▸ ALOX5AP P20292 2/20 0.37
▸ FEN1 P39748 2/20 0.37
▸ MMP2 P08253 1/20 0.36
▸ ADAMTS5 Q9UNA0 1/20 0.36

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
SCHEMBL21095592 0.86 ITGA4 (0.61) ITGA4AKR1A1AKR1B1ADAM17CRHBP
SCHEMBL22380712 0.80 AKR1A1 (0.64) ITGA4AKR1A1AKR1B1CRHBPCRHR2
SCHEMBL25063575 0.80 ITGA4 (0.58) ITGA4AKR1A1AKR1B1CRHBPCRHR2
SCHEMBL25892639 0.80 ITGA4 (0.58) ITGA4AKR1A1AKR1B1CRHBPCRHR2
SCHEMBL20845781 0.78 ITGA4 (0.60) ITGA4AKR1A1AKR1B1CRHBPCRHR2
SCHEMBL9671834 0.78 ITGA4 (0.73) ITGA4AKR1A1AKR1B1CRHBPCRHR2
SCHEMBL21095582 0.77 ITGA4 (0.58) ITGA4AKR1A1AKR1B1CRHBPCRHR2
SCHEMBL20845780 0.76 ITGA4 (0.57) ITGA4AKR1A1AKR1B1CRHBPCRHR2
SCHEMBL31195728 0.76 ITGA4 (1.00) ITGA4AKR1A1AKR1B1CRHBPCRHR2
SCHEMBL9810959 0.76 ITGA4 (1.00) ITGA4AKR1A1AKR1B1CRHBPCRHR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230190710-A1 COMPOSITIONS AND METHODS OF REDUCING SERUM CHOLESTEROL AND PCSK9 UNIV CASE WESTERN RESERVE (US) 2023-06-22 — — US disclosed
US-20230190710-A1 COMPOSITIONS AND METHODS OF REDUCING SERUM CHOLESTEROL AND PCSK9 UNIV CASE WESTERN RESERVE (US) 2023-06-22 — — US disclosed
US-20230054339-A1 COMPOSITIONS AND METHODS OF MODULATING S-NITROSYLATION UNIV CASE WESTERN RESERVE (US) 2023-02-23 — — US disclosed
US-11576900-B2 Compositions and methods of reducing serum cholesterol and PCSK9 CASE WESTERN RESERVE UNIVERSITY (US) 2023-02-14 — — US disclosed
US-20200268717-A1 COMPOSITIONS AND METHODS OF REDUCING SERUM CHOLESTEROL AND PCSK9 CASE WESTERN RESERVE UNIVERSITY 2020-08-27 — — US disclosed
US-20190183861-A1 COMPOSITIONS AND METHODS OF MODULATING S-NITROSYLATION UNIV CASE WESTERN RESERVE (US) 2019-06-20 — — 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 (5 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-11576900-B2 Compositions and methods of reducing serum cholesterol and PCSK9 PCSK9, HMGCR, PCSK7 ITGA4 4832/4885AKR1A1 8/4885AKR1B1 9/4885
US-20230054339-A1 COMPOSITIONS AND METHODS OF MODULATING S-NITROSYLATION AKR1B1, AKR1C2, AKR1A1 ITGA4 4749/4885AKR1A1 3/4885AKR1B1 1/4885
US-20230190710-A1 COMPOSITIONS AND METHODS OF REDUCING SERUM CHOLESTEROL AND PCSK9 PCSK9, HMGCR, PCSK7 ITGA4 4832/4885AKR1A1 8/4885AKR1B1 9/4885
US-20190183861-A1 COMPOSITIONS AND METHODS OF MODULATING S-NITROSYLATION AKR1B1, AKR1C2, AKR1A1 ITGA4 4739/4885AKR1A1 3/4885AKR1B1 1/4885
US-20200268717-A1 COMPOSITIONS AND METHODS OF REDUCING SERUM CHOLESTEROL AND PCSK9 PCSK9, HMGCR, PCSK7 ITGA4 4832/4885AKR1A1 8/4885AKR1B1 9/4885

“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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