SCHEMBL16979719

SCHEMBL16979719

CC(C)(C)OC(=O)C[C@@H](Cc1cc(CO)ccc1[N+](=O)[O-])NBC=O

nearest known ligand 0.33

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ TTR P02766 1/20 0.33
▸ ITGA4 P13612 1/20 0.33
▸ ITGB7 P26010 1/20 0.33
▸ MEN1 O00255 1/20 0.31
▸ KMT2A Q03164 1/20 0.31
▸ ALDH1A1 P00352 2/20 0.31
▸ MAPT P10636 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
SCHEMBL18472335 1.00 TTR (0.33) TTRITGA4ITGB7MEN1KMT2A
SCHEMBL18472377 0.90 ALDH1A1 (0.32) ITGA4ITGB7MEN1KMT2AALDH1A1
SCHEMBL18472378 0.87 — —
SCHEMBL18472328 0.85 MTNR1A (0.31) —
SCHEMBL18472380 0.85 — —
SCHEMBL16970661 0.84 ATM (0.38) ITGA4ITGB7MAPT
SCHEMBL18472381 0.84 ALDH1A1 (0.43) ITGA4ITGB7MEN1KMT2AALDH1A1
SCHEMBL16979723 0.83 — —
SCHEMBL18472331 0.83 — —
SCHEMBL18472394 0.83 ITGA4 (0.33) TTRITGA4ITGB7MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10034847-B2 Beta-substituted beta-amino acids and analogs as chemotherapeutic agents QUADRIGA BIOSCIENCES, INC. (US) 2018-07-31 — — US disclosed
US-9861599-B2 Beta-substituted beta-amino acids and analogs as chemotherapeutic agents QUADRIGA BIOSCIENCES, INC. (US) 2018-01-09 — — US disclosed
US-20160346240-A1 METHODS OF CHEMOTHERAPY USING CHEMOTHERAPEUTIC AGENTS BASED ON BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS QUADRIGA BIOSCIENCES, INC. 2016-12-01 — — US disclosed
US-20160296484-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS QUADRIGA BIOSCIENCES, INC. 2016-10-13 — — US disclosed
US-20160289172-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS QUADRIGA BIOSCIENCES, INC. 2016-10-06 — — US disclosed
US-9394237-B2 β-substituted β-amino acids and analogs as chemotherapeutic agents QUADRIGA BIOSCIENCES, INC. (US) 2016-07-19 — — US disclosed
US-20160185710-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS QUADRIGA BIOSCIENCES, INC. 2016-06-30 — — US disclosed
US-20150218086-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS QUADRIGA BIOSCIENCES, INC. 2015-08-06 — — 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 (6 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-20150218086-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS SLC7A1, SLC3A2, SLC1A5 TTR 1131/4885ITGA4 2497/4885ITGB7 1562/4885
US-20160289172-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS SLC7A1, SLC3A2, SLC1A5 TTR 1131/4885ITGA4 2497/4885ITGB7 1562/4885
US-20160346240-A1 METHODS OF CHEMOTHERAPY USING CHEMOTHERAPEUTIC AGENTS BASED ON BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS BCAT1, CDC25C, BCAT2 TTR 533/4885ITGA4 3872/4885ITGB7 2614/4885
US-20160296484-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS SLC7A1, SLC3A2, SLC1A5 TTR 1131/4885ITGA4 2497/4885ITGB7 1562/4885
US-10034847-B2 Beta-substituted beta-amino acids and analogs as chemotherapeutic agents SLC7A1, SLC3A2, SLC1A5 TTR 1131/4885ITGA4 2497/4885ITGB7 1562/4885
US-20160185710-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS SLC7A1, SLC3A2, SLC1A5 TTR 1131/4885ITGA4 2497/4885ITGB7 1562/4885

“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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