SCHEMBL699869

SCHEMBL699869

COc1c(C)cccc1S[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TDP1 Q9NUW8 4/20 0.41
▸ ALDH1A1 P00352 3/20 0.41
▸ TSHR P16473 2/20 0.38
▸ SMN1; SMN2 Q16637 2/20 0.38
▸ PRMT1 Q99873 1/20 0.36
▸ HSD17B10 Q99714 1/20 0.36
▸ KMT2A Q03164 1/20 0.34
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ MAPT P10636 2/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ HTT P42858 1/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33
▸ RAB9A P51151 1/20 0.32
▸ HPGD P15428 3/20 0.32
▸ POLB P06746 1/20 0.32
▸ FFAR4 Q5NUL3 1/20 0.32

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
SCHEMBL16961008 0.74 LMNA (0.39) TDP1ALDH1A1TSHRSMN1; SMN2L3MBTL1
SCHEMBL4564308 0.73 TSHR (0.60) TDP1ALDH1A1TSHRSMN1; SMN2HSD17B10
SCHEMBL4368894 0.73 ALDH1A1 (0.53) TDP1ALDH1A1TSHRSMN1; SMN2PRMT1
SCHEMBL1336721 0.70 LMNA (0.42) TDP1ALDH1A1TSHRSMN1; SMN2PRMT1
SCHEMBL145464 0.70 ALDH1A1 (0.48) ALDH1A1TSHRSMN1; SMN2HSD17B10CYP1A2
SCHEMBL27671057 0.69 ALDH1A1 (0.39) ALDH1A1TSHRSMN1; SMN2HSD17B10L3MBTL1
Methyl Alcohol SCHEMBL28303521 0.66 ALDH1A1 (0.46) ALDH1A1TSHRSMN1; SMN2HSD17B10L3MBTL1
SCHEMBL3044512 0.65 PDE7A (0.37) TDP1ALDH1A1TSHRSMN1; SMN2HSD17B10
SCHEMBL24189160 0.65 HPGD (0.46) ALDH1A1TSHRSMN1; SMN2KMT2ANPSR1
SCHEMBL15871976 0.64 ALDH1A1 (0.54) TDP1ALDH1A1TSHRSMN1; SMN2HSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2325176-B1 Process for the preparation of Isoxazolin-3-yl-Acylbenzenes BASF SE (DE) 2015-02-25 — — EP disclosed
EP-2298749-B1 Process for the preparation of Thioethers BASF SE (DE) 2014-12-24 — — EP disclosed
US-8124810-B2 Preparation of isoxazolin-3-ylacylbenzenes BASF SE (DE) 2012-02-28 — — US disclosed
US-8049017-B2 Preparation of isoxazolin-3-ylacylbenzenes BASF SE (DE) 2011-11-01 — — US disclosed
US-20110152535-A1 PREPARATION OF ISOXAZOLIN-3-YLACYLBENZENES RHEINHEIMER JOACHIM 2011-06-23 — — US disclosed
EP-2325176-A1 Process for the preparation of isoxazolin-3-yl-acylbenzenes BASF SE (DE) 2011-05-25 — — EP disclosed
EP-2298749-A1 Process for the preparation of Thioethers BASF SE (DE) 2011-03-23 — — EP disclosed
US-20100105920-A1 PREPARATION OF ISOXAZOLIN-3-YLACYLBENZENES BASF SE (DE) 2010-04-29 — — US disclosed
US-7663001-B2 Preparation of isoxazolin-3-ylacylbenzene BASF AKTIENGESELLSCHAFT (DE) 2010-02-16 — — US disclosed
US-7309802-B2 Preparation of isoxazolin-3-ylacylbenzene BASF AKTIENGESELLSCHAFT (DE) 2007-12-18 — — US disclosed
US-6608209-B2 Reacting a nitro-o-methylphenyl compound with an organic nitrite in presence of a base to give an oxime, cyclizing the oxime with an alkene in presence of a base to give an intermediate, reducing nitrogroup in presence of catalyst BASF AKTIENGESELLSCHAFT (DE) 2003-08-19 — — US disclosed
US-6525204-B1 Oximination reaction of nitro-o-methylphenyl compound with organic nitrite; cyclization with alkene in basic catalyst presence; reduction, bromination, oxidation, carboxylation BASF AKTIENGESELLSCHAFT (DE) 2003-02-25 — — US disclosed
WO-2003014071-A1 BENZOYLCYCLOHEXENONE DERIVATIVES BASF AKTIENGESELLSCHAFT (DE) 2003-02-20 — — WO disclosed
US-20030028033-A1 Process and novel intermediates for preparing isoxazolin-3-ylacyl benzenes DEYN WOLFGANG VON (DE) 2003-02-06 — — US disclosed
US-20030018200-A1 Preparation of isoxazolin-3-ylacylbenzenes BASF SE (DE) 2003-01-23 — — US disclosed
US-6469176-B1 CROP PROTECTION COMPOUNDS BASF AKTIENGESELLSCHAFT (DE) 2002-10-22 — — US disclosed
EP-1129082-A1 METHOD AND NOVEL INTERMEDIATE PRODUCTS FOR PRODUCING ISOXAZOLIN-3-YL-ACYLBENZENES BASF AKTIENGESELLSCHAFT (DE) 2001-09-05 — — EP disclosed
EP-1077955-A1 METHOD FOR PRODUCING ISOXAZOLINE-3-YL-ACYL BENZENE BASF AKTIENGESELLSCHAFT (DE) 2001-02-28 — — EP disclosed
WO-2000029394-A1 METHOD AND NOVEL INTERMEDIATE PRODUCTS FOR PRODUCING ISOXAZOLIN-3-YL-ACYLBENZENES BASF AKTIENGESELLSCHAFT (DE) 2000-05-25 — — WO disclosed
WO-1999058509-A1 METHOD FOR PRODUCING ISOXAZOLINE-3-YL-ACYL BENZENE BASF AKTIENGESELLSCHAFT (DE) 1999-11-18 — — 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 (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-20110152535-A1 PREPARATION OF ISOXAZOLIN-3-YLACYLBENZENES CBR3, CYP4X1, UQCRB TDP1 3545/4885ALDH1A1 549/4885TSHR 353/4885
US-20100105920-A1 PREPARATION OF ISOXAZOLIN-3-YLACYLBENZENES CBR3, CYP4X1, UQCRB TDP1 3545/4885ALDH1A1 549/4885TSHR 353/4885
US-20030018200-A1 Preparation of isoxazolin-3-ylacylbenzenes CYP2F1, UQCRB, CYP1B1 TDP1 3367/4885ALDH1A1 352/4885TSHR 588/4885
US-20030028033-A1 Process and novel intermediates for preparing isoxazolin-3-ylacyl benzenes CYP2F1, CBR3, CBR1 TDP1 3979/4885ALDH1A1 229/4885TSHR 977/4885

“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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