SCHEMBL701784

SCHEMBL701784

Cc1c(C(=O)N(c2ccccc2)c2ccccc2)ccc(S(C)(=O)=O)c1NO

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NR3C2 P08235 3/20 0.48
BCAT2 O15382 1/20 0.40
ESR1 P03372 2/20 0.39
ESR2 Q92731 2/20 0.39
NR3C1 P04150 2/20 0.37
PDK1 Q15118 1/20 0.35
HPGD P15428 1/20 0.34
THRA P10827 2/20 0.34
THRB P10828 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
ALDH1A1 P00352 1/20 0.34
METAP2 P50579 1/20 0.34
TRPM8 Q7Z2W7 1/20 0.33

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
SCHEMBL700582 0.85 NR3C2 (0.47) NR3C2BCAT2ESR1ESR2HPGD
SCHEMBL8377361 0.68 MAPK1 (0.41) BCAT2HPGDALDH1A1METAP2
SCHEMBL9067488 0.67 ESR1 (0.76) NR3C2ESR1ESR2HPGDNPSR1
SCHEMBL701755 0.67 ESR1 (0.45) NR3C2ESR1ESR2NPSR1ALDH1A1
SCHEMBL1780547 0.66 ALDH1A1 (0.35) BCAT2ALDH1A1
SCHEMBL9001692 0.65 NPSR1 (0.61) NR3C2ESR1ESR2HPGDNPSR1
SCHEMBL28316178 0.65 ESR1 (0.54) NR3C2BCAT2ESR1ESR2HPGD
SCHEMBL15999739 0.65 ESR1 (0.57) ESR1ESR2HPGDNPSR1ALDH1A1
SCHEMBL1878316 0.62 MEN1 (0.42) BCAT2ALDH1A1
SCHEMBL15290442 0.62 ESR1 (0.91) NR3C2ESR1ESR2HPGDNPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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-20070161800-A1 Preparation of Isoxazolin-3-Ylacylbenzene BASF SE (DE) 2007-07-12 US disclosed
US-20030216580-A1 Preparation of Isoxazolin-3-Ylacylbenzene BASF SE (DE) 2003-11-20 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
US-20030018200-A1 Preparation of isoxazolin-3-ylacylbenzenes BASF SE (DE) 2003-01-23 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 (5 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-20070161800-A1 Preparation of Isoxazolin-3-Ylacylbenzene CBR3, UQCRB, CYP4X1 NR3C2 2011/4885BCAT2 767/4885ESR1 3424/4885
US-20110152535-A1 PREPARATION OF ISOXAZOLIN-3-YLACYLBENZENES CBR3, CYP4X1, UQCRB NR3C2 1930/4885BCAT2 884/4885ESR1 3245/4885
US-20100105920-A1 PREPARATION OF ISOXAZOLIN-3-YLACYLBENZENES CBR3, CYP4X1, UQCRB NR3C2 1930/4885BCAT2 884/4885ESR1 3245/4885
US-20030216580-A1 Preparation of Isoxazolin-3-Ylacylbenzene UQCRB, CYP1B1, CYP2F1 NR3C2 1712/4885BCAT2 669/4885ESR1 4158/4885
US-20030018200-A1 Preparation of isoxazolin-3-ylacylbenzenes CYP2F1, UQCRB, CYP1B1 NR3C2 1453/4885BCAT2 818/4885ESR1 4130/4885

“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.