Sugi Predict

Sugi Predict / Compounds / SCHEMBL1072302

SCHEMBL1072302

SCHEMBL1072302

Cc1c(Br)ccc([N+](=O)[O-])c1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 5/20 0.50
▸ TDP1 Q9NUW8 2/20 0.47
▸ CYP1A2 P05177 1/20 0.44
▸ CYP3A4 P08684 1/20 0.44
▸ MEN1 O00255 1/20 0.43
▸ KMT2A Q03164 1/20 0.43
▸ GRIN2D O15399 1/20 0.42
▸ GRIN3B O60391 1/20 0.42
▸ GRIN1 Q05586 1/20 0.42
▸ GRIN2A Q12879 1/20 0.42
▸ GRIN2B Q13224 1/20 0.42
▸ GRIN2C Q14957 1/20 0.42
▸ GRIN3A Q8TCU5 1/20 0.42
▸ SMN1; SMN2 Q16637 2/20 0.42
▸ ALDH1A1 P00352 2/20 0.42
▸ GPR35 Q9HC97 1/20 0.41
▸ CYP2D6 P10635 1/20 0.41
▸ HSD17B10 Q99714 1/20 0.41
▸ TXNRD1 Q16881 1/20 0.40
▸ TXNRD3 Q86VQ6 1/20 0.40

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
SCHEMBL11394486 0.84 TDP1 (0.52) TSHRTDP1CYP1A2CYP3A4MEN1
SCHEMBL27683829 0.83 TDP1 (0.56) TSHRTDP1CYP1A2CYP3A4MEN1
SCHEMBL29727839 0.83 TDP1 (0.56) TSHRTDP1CYP1A2CYP3A4MEN1
SCHEMBL7520585 0.83 TDP1 (0.60) TSHRTDP1CYP1A2CYP3A4SMN1; SMN2
SCHEMBL9575258 0.82 CYP1A2 (0.50) TSHRTDP1CYP1A2CYP3A4MEN1
SCHEMBL1199723 0.82 ALDH1A1 (0.54) TSHRTDP1CYP1A2CYP3A4MEN1
SCHEMBL30186077 0.82 ALDH1A1 (0.54) TSHRTDP1CYP1A2CYP3A4MEN1
SCHEMBL11801845 0.81 TSHR (0.45) TSHRTDP1CYP3A4ALDH1A1GPR35
SCHEMBL30946524 0.81 TSHR (0.45) TSHRTDP1CYP3A4ALDH1A1GPR35
SCHEMBL22032838 0.80 TDP1 (0.47) TSHRTDP1CYP1A2CYP3A4MEN1

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
CN-110643374-B Liquid crystal aligning agent, liquid crystal alignment film and liquid crystal display element 江苏三月科技股份有限公司（CN） 2023-01-13 — — CN disclosed
CN-110643374-A Liquid crystal aligning agent, liquid crystal alignment film and liquid crystal display element 江苏三月光电科技有限公司 2020-01-03 — — CN disclosed
EP-2748159-A1 SERINE/THREONINE PAK1 INHIBITORS F.HOFFMANN-LA ROCHE AG (CH) 2014-07-02 — — EP disclosed
US-8637537-B2 Serine/threonine kinase inhibitors GENENTECH, INC. (US) 2014-01-28 — — US disclosed
US-20130225620-A1 SERINE/THREONINE KINASE INHIBITORS GENENTECH, INC. (US) 2013-08-29 — — US disclosed
WO-2013026914-A1 SERINE/THREONINE PAK1 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2013-02-28 — — WO disclosed
EP-2349256-B1 HETEROCYCLIC BENZIMIDAZOLES AS TRPM8 MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2013-01-23 — — EP disclosed
EP-2349256-B1 HETEROCYCLIC BENZIMIDAZOLES AS TRPM8 MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2013-01-23 — — EP disclosed
US-8232409-B2 Heterocyclic benzimidazoles as TRPM8 modulators JANSSEN PHARMACEUTICA N.V. (BE) 2012-07-31 — — US disclosed
US-8232409-B2 Heterocyclic benzimidazoles as TRPM8 modulators JANSSEN PHARMACEUTICA N.V. (BE) 2012-07-31 — — US disclosed
WO-2010045166-A1 HETEROCYCLIC BENZIMIDAZOLES AS TRPM8 MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2010-04-22 — — WO disclosed
US-20100093788-A1 HETEROCYCLIC BENZIMIDAZOLES AS TRPM8 MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2010-04-15 — — US disclosed
US-20100093788-A1 HETEROCYCLIC BENZIMIDAZOLES AS TRPM8 MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2010-04-15 — — US disclosed
US-20100093788-A1 HETEROCYCLIC BENZIMIDAZOLES AS TRPM8 MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2010-04-15 — — US disclosed
WO-2009134850-A1 PROLYL HYDROXYLASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2009-11-05 — — WO disclosed
WO-2009079001-A1 BICYCLIC HETEROARYL-SUBSTITUTED IMIDAZOLES AS MODULATORS OF THE HISTAMINE H4 RECEPTOR JANSSEN PHARMACEUTICA N.V. (BE) 2009-06-25 — — WO disclosed
US-20090156613-A1 Bicyclic heteroaryl-substituted imidazoles as modulators of the histamine H4 receptor KINDRACHUK DAVID E 2009-06-18 — — US disclosed
EP-2049481-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SmithKline Beecham Corporation (US) 2009-04-22 — — EP disclosed
WO-2008021851-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-21 — — WO disclosed
WO-2008021851-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-21 — — 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-20100093788-A1 HETEROCYCLIC BENZIMIDAZOLES AS TRPM8 MODULATORS TRPM8, TRPV1, TRPM6 TSHR 2096/4885TDP1 3246/4885CYP1A2 1887/4885
US-20090156613-A1 Bicyclic heteroaryl-substituted imidazoles as modulators of the histamine H4 receptor HRH4, HRH3, HRH1 TSHR 461/4885TDP1 4482/4885CYP1A2 1981/4885
US-20130225620-A1 SERINE/THREONINE KINASE INHIBITORS PAK1, AKT1, RB1 TSHR 1021/4885TDP1 1660/4885CYP1A2 4847/4885

“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.