SCHEMBL2389109

SCHEMBL2389109

O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.54
L3MBTL1 Q9Y468 2/20 0.54
GAA P10253 2/20 0.54
CYP1A2 P05177 1/20 0.54
TSHR P16473 1/20 0.54
TDP1 Q9NUW8 2/20 0.53
POLB P06746 1/20 0.53
AKR1C3 P42330 1/20 0.46
AKR1C2 P52895 1/20 0.46
KMT2A Q03164 4/20 0.46
MEN1 O00255 3/20 0.46
NPC1 O15118 1/20 0.45
MAPT P10636 2/20 0.45
LMNA P02545 1/20 0.45
GRM8 O00222 1/20 0.45
GRM6 O15303 1/20 0.45
GRM4 Q14833 1/20 0.45
CES1 P23141 2/20 0.44
CNR1 P21554 1/20 0.43
CNR2 P34972 1/20 0.43

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
SCHEMBL13884501 1.00 ALDH1A1 (0.54) ALDH1A1L3MBTL1GAACYP1A2TSHR
SCHEMBL5496015 0.87 KMT2A (0.55) ALDH1A1L3MBTL1GAATDP1AKR1C3
SCHEMBL12814779 0.84 ALDH1A1 (0.50) ALDH1A1TSHRTDP1AKR1C3AKR1C2
SCHEMBL14450727 0.84 L3MBTL1 (0.60) ALDH1A1L3MBTL1GAACYP1A2TSHR
SCHEMBL6474872 0.84 KMT2A (0.56) ALDH1A1GAATDP1KMT2AMEN1
SCHEMBL8646829 0.83 ALDH1A1 (0.46) ALDH1A1CYP1A2TSHRTDP1AKR1C3
SCHEMBL11137284 0.83 L3MBTL1 (0.71) ALDH1A1L3MBTL1GAACYP1A2TSHR
SCHEMBL31718130 0.83 AKR1C3 (0.62) ALDH1A1TDP1AKR1C3AKR1C2KMT2A
SCHEMBL135650 0.83 AKR1C3 (0.62) ALDH1A1TDP1AKR1C3AKR1C2KMT2A
SCHEMBL27503218 0.83 ALDH1A1 (0.49) ALDH1A1TSHRTDP1AKR1C3AKR1C2

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114397397-A Detection reagent for lipoprotein-associated phospholipase A2, preparation method and determination method 深圳市三励方科技有限公司 2022-04-26 CN disclosed
EP-2059565-B1 MODIFIED COLORANTS WITH ALIPHATIC POLY-ACID GROUPS CABOT CORP (US) 2014-06-11 EP disclosed
US-8021471-B2 Modified colorants with aliphatic poly-acid groups CABOT CORPORATION (US) 2011-09-20 US disclosed
US-20090306134-A1 Muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC 2009-12-10 US disclosed
EP-2059565-A2 MODIFIED COLORANTS WITH ALIPHATIC POLY-ACID GROUPS Cabot Corporation (US) 2009-05-20 EP disclosed
US-7456203-B2 Muscarinic receptor antagonists THERAVANCE, INC. (US) 2008-11-25 US disclosed
US-7456203-B2 Muscarinic receptor antagonists THERAVANCE, INC. (US) 2008-11-25 US disclosed
US-20080269344-A1 Beta2-Adrenergic Receptor Agonists THERAVANCE BIOPHARMA R&D IP, LLC 2008-10-30 US disclosed
US-7427639-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2008-09-23 US disclosed
US-20080083347-A1 Readily dispersible in liquid vehicles; stability; ink jet pigments; quality optical density on plain paper CABOT CORPORATION 2008-04-10 US disclosed
US-7173039-B2 Protein kinase inhibitors THERAVANCE, INC. (US) 2007-02-06 US disclosed
US-20020077491-A1 Methods for forming combinatorial libraries combining amide bond formation with epoxide opening NEOGENESIS PHARMACEUTICALS, INC. 2002-06-20 US disclosed
WO-2002020436-A2 METHODS FOR FORMING COMBINATORIAL LIBRARIES COMBINING AMIDE BOND FORMATION WITH EPOXIDE OPENING NEOGENESIS PHARMACEUTICALS, INC. (US) 2002-03-14 WO disclosed
EP-0891325-B1 PARA-SUBSTITUTED PHENYLPROPANOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS SEARLE & CO (US) 2002-02-06 EP disclosed
EP-1157985-A1 Para- substituted phenylene derivatives and their use as integrin antagonists G.D. SEARLE & CO. (US) 2001-11-28 EP disclosed
US-6251944-B1 (VITRONECTIN RECEPTOR) INTEGRIN ANTAGONIST, USEFUL FOR TREATING ANGIOGENESIS, TUMOR GROWTH, TUMOR METASTASIS, OSTEOPOROSIS AND HUMORAL HYPERCALCEMIA OF MALIGNANCY G. D. SEARLE & COMPANY 2001-06-26 US disclosed
US-5952381-A SELECTIVELY INHIBITING OR ANTAGONIZING THE INTEGRINS; ANTITUMOR AGENTS, ANTIARTHRITIC AGENTS, VIRICIDES, MICROBIOCIDES; TREATING OSTEOPOROSIS, SKIN DISORDERS G. D. SEARLE & CO. (US) 1999-09-14 US disclosed
WO-1999035129-A1 SUCCINIMIDE DERIVATIVES WHICH INHIBIT RETINOIC ACID METABOLISM UNIVERSITY COLLEGE CARDIFF CONSULTANTS LIMITED (GB) 1999-07-15 WO disclosed
EP-0891325-A1 PARA-SUBSTITUTED PHENYLPROPANOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS G.D. SEARLE & CO. (US) 1999-01-20 EP disclosed
WO-1997036859-A1 PARA-SUBSTITUTED PHENYLPROPANOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS G.D. SEARLE & CO. (US) 1997-10-09 WO 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-20020077491-A1 Methods for forming combinatorial libraries combining amide bond formation with epoxide opening EPHX2, COASY, EPHX1 ALDH1A1 221/4885L3MBTL1 3831/4885GAA 2745/4885
US-20090306134-A1 Muscarinic receptor antagonists CHRM3, CHRM5, CHRM2 ALDH1A1 2335/4885L3MBTL1 1626/4885GAA 3491/4885
US-20080269344-A1 Beta2-Adrenergic Receptor Agonists ADRB2, ADRB1, ADRA2B ALDH1A1 1061/4885L3MBTL1 1354/4885GAA 4194/4885

“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.