SCHEMBL17879526

SCHEMBL17879526

COC(=O)CC(N)c1cc([N+](=O)[O-])ccc1C

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
LMNA P02545 2/20 0.46
MAPT P10636 1/20 0.45
TSHR P16473 2/20 0.45
CYP3A4 P08684 2/20 0.45
ALDH1A1 P00352 8/20 0.45
KMT2A Q03164 2/20 0.45
MEN1 O00255 1/20 0.45
TDP1 Q9NUW8 2/20 0.45
NPC1 O15118 1/20 0.44
SMN1; SMN2 Q16637 2/20 0.43
TNF P01375 1/20 0.43
GLA P06280 1/20 0.43
POLB P06746 1/20 0.42
HTT P42858 1/20 0.41
KAT2B Q92831 1/20 0.41

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
SCHEMBL17879527 0.89 ALDH1A1 (0.46) LMNAMAPTTSHRCYP3A4ALDH1A1
Hydrochloric Acid SCHEMBL16970698 0.88 ALDH1A1 (0.45) LMNAMAPTTSHRCYP3A4ALDH1A1
SCHEMBL10902 0.87 ALDH1A1 (0.46) LMNAMAPTALDH1A1KMT2AMEN1
SCHEMBL16979679 0.86 NPC1 (0.46) LMNAMAPTTSHRCYP3A4ALDH1A1
SCHEMBL16970682 0.85 CYP3A4 (0.49) LMNAMAPTTSHRCYP3A4ALDH1A1
SCHEMBL16971094 0.83 MAPT (0.43) LMNAMAPTTSHRCYP3A4ALDH1A1
SCHEMBL31406367 0.83 MAPT (0.43) LMNAMAPTTSHRCYP3A4ALDH1A1
SCHEMBL14008890 0.83 ALDH1A1 (0.46) LMNAMAPTCYP3A4ALDH1A1KMT2A
SCHEMBL16971142 0.82 ALDH1A1 (0.43) LMNAMAPTTSHRCYP3A4ALDH1A1
SCHEMBL4833185 0.80 NPC1 (0.48) LMNAMAPTALDH1A1KMT2AMEN1

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 5 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
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-20160296484-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS QUADRIGA BIOSCIENCES, INC. 2016-10-13 US disclosed
US-20160185710-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS QUADRIGA BIOSCIENCES, INC. 2016-06-30 US disclosed
US-20160185710-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS QUADRIGA BIOSCIENCES, INC. 2016-06-30 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-20160296484-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS SLC7A1, SLC3A2, SLC1A5 LMNA 3813/4885MAPT 1666/4885TSHR 3417/4885
US-10034847-B2 Beta-substituted beta-amino acids and analogs as chemotherapeutic agents SLC7A1, SLC3A2, SLC1A5 LMNA 3813/4885MAPT 1666/4885TSHR 3417/4885
US-20160185710-A1 BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS SLC7A1, SLC3A2, SLC1A5 LMNA 3813/4885MAPT 1666/4885TSHR 3417/4885

“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.