SCHEMBL18428078

SCHEMBL18428078

CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)Nc1cccc([N+](=O)[O-])c1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ POLB P06746 3/20 0.55
▸ ALDH1A1 P00352 4/20 0.53
▸ HDAC4 P56524 2/20 0.52
▸ HDAC1 Q13547 2/20 0.52
▸ KMT2A Q03164 6/20 0.50
▸ MAPT P10636 6/20 0.50
▸ MEN1 O00255 5/20 0.50
▸ SMN1; SMN2 Q16637 5/20 0.50
▸ HTT P42858 2/20 0.50
▸ HDAC3 O15379 1/20 0.50
▸ HDAC7 Q8WUI4 1/20 0.50
▸ HDAC2 Q92769 1/20 0.50
▸ HDAC10 Q969S8 1/20 0.50
▸ HDAC11 Q96DB2 1/20 0.50
▸ HDAC8 Q9BY41 1/20 0.50
▸ HDAC6 Q9UBN7 1/20 0.50
▸ HDAC9 Q9UKV0 1/20 0.50
▸ HDAC5 Q9UQL6 1/20 0.50
▸ SIRT5 Q9NXA8 1/20 0.50
▸ L3MBTL1 Q9Y468 1/20 0.50

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
SCHEMBL18428075 1.00 POLB (0.55) POLBALDH1A1HDAC4HDAC1KMT2A
SCHEMBL28528152 0.92 KMT2A (0.50) POLBALDH1A1HDAC4HDAC1KMT2A
SCHEMBL28528149 0.92 KMT2A (0.50) POLBALDH1A1HDAC4HDAC1KMT2A
SCHEMBL18428081 0.83 HDAC4 (0.55) ALDH1A1HDAC4HDAC1HDAC3HDAC7
SCHEMBL18428129 0.82 KMT2A (0.48) POLBALDH1A1KMT2AMAPTMEN1
SCHEMBL18428128 0.82 KMT2A (0.48) POLBALDH1A1KMT2AMAPTMEN1
SCHEMBL31135773 0.81 SMN1; SMN2 (0.64) POLBALDH1A1KMT2AMAPTMEN1
SCHEMBL3222110 0.81 SMN1; SMN2 (0.64) POLBALDH1A1KMT2AMAPTMEN1
SCHEMBL18428073 0.80 MAPT (0.45) POLBALDH1A1MAPTSMN1; SMN2HTT
SCHEMBL18428072 0.80 MAPT (0.45) POLBALDH1A1MAPTSMN1; SMN2HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190185413-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS AND USES THEREOF QUADRIGA BIOSCIENCES, INC. 2019-06-20 — — US disclosed
US-10246406-B2 Beta-substituted beta-amino acids and analogs as chemotherapeutic agents and uses thereof QUADRIGA BIOSCIENCES, INC. (US) 2019-04-02 — — US disclosed
US-20180297935-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS AND USES THEREOF QUADRIGA BIOSCIENCES, INC. 2018-10-18 — — US disclosed
EP-3331851-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS AND USES THEREOF Quadriga Biosciences, Inc. (US) 2018-06-13 — — EP disclosed
US-9783487-B2 Beta-substituted beta-amino acids and analogs as chemotherapeutic agents and uses thereof QUADRIGA BIOSCIENCES, INC. (US) 2017-10-10 — — US disclosed
WO-2017024009-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS AND USES THEREOF QUADRIGA BIOSCIENCES, INC. (US) 2017-02-09 — — WO disclosed
US-20170036992-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS AND USES THEREOF QUADRIGA BIOSCIENCES, INC. 2017-02-09 — — 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 (4 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-20170036992-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS AND USES THEREOF SLC3A2, SLC7A1, SLC43A1 POLB 3423/4885ALDH1A1 501/4885HDAC4 4664/4885
US-20180297935-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS AND USES THEREOF SLC3A2, SLC7A1, SLC43A1 POLB 3423/4885ALDH1A1 501/4885HDAC4 4664/4885
US-10246406-B2 Beta-substituted beta-amino acids and analogs as chemotherapeutic agents and uses thereof SLC3A2, SLC7A1, SLC43A1 POLB 3423/4885ALDH1A1 501/4885HDAC4 4664/4885
US-20190185413-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS AND USES THEREOF SLC3A2, SLC7A1, SLC43A1 POLB 3423/4885ALDH1A1 501/4885HDAC4 4664/4885

“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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