Sugi Predict

Sugi Predict / Compounds / SCHEMBL5782002

SCHEMBL5782002

SCHEMBL5782002

OB(O)C1=Cc2ccccc2CC1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KDM1A O60341 1/20 0.42
▸ GPR84 Q9NQS5 1/20 0.39
▸ CYP11B1 P15538 2/20 0.39
▸ CYP11B2 P19099 2/20 0.39
▸ CYP19A1 P11511 1/20 0.39
▸ HTR1A P08908 1/20 0.38
▸ DRD2 P14416 1/20 0.38
▸ HTR2A P28223 1/20 0.38
▸ HTR2C P28335 1/20 0.38
▸ HTR7 P34969 1/20 0.38
▸ HRH1 P35367 1/20 0.38
▸ DRD3 P35462 1/20 0.38
▸ HTR2B P41595 1/20 0.38
▸ NISCH Q9Y2I1 1/20 0.38
▸ PTGS2 P35354 1/20 0.35
▸ ORAI1 Q96D31 1/20 0.34
▸ ORAI2 Q96SN7 1/20 0.34
▸ ORAI3 Q9BRQ5 1/20 0.34
▸ MAOB P27338 3/20 0.34
▸ MAOA P21397 1/20 0.34

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
SCHEMBL29957421 1.00 KDM1A (0.42) KDM1AGPR84CYP11B1CYP11B2CYP19A1
SCHEMBL2088788 0.85 MAOA (0.43) KDM1AGPR84CYP11B1CYP11B2HTR1A
SCHEMBL29905104 0.85 MAOA (0.43) KDM1AGPR84CYP11B1CYP11B2HTR1A
SCHEMBL5865033 0.73 HTR2A (0.35) KDM1ADRD2HTR2AHTR2CDRD3
SCHEMBL24386545 0.71 KDM1A (0.46) KDM1AGPR84CYP11B1CYP11B2CYP19A1
SCHEMBL1842889 0.71 KDM1A (0.46) KDM1AGPR84CYP11B1CYP11B2CYP19A1
SCHEMBL15319224 0.70 CYP11B1 (0.47) KDM1ACYP11B1CYP11B2CYP19A1DRD2
SCHEMBL5780342 0.67 ENPP2 (0.43) CYP19A1DRD2DRD3ORAI1ORAI2
SCHEMBL4623181 0.67 KDM1A (0.50) KDM1AGPR84CYP11B1CYP11B2CYP19A1
SCHEMBL10419760 0.67 KDM1A (0.46) KDM1AGPR84CYP11B1CYP11B2CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-104903300-B COMT inhibitor 霍夫曼-拉罗奇有限公司 2018-04-17 — — CN disclosed
US-9656971-B2 COMT inhibitors HOFFMANN-LA ROCHE INC. (US) 2017-05-23 — — US disclosed
US-9656971-B2 COMT inhibitors HOFFMANN-LA ROCHE INC. (US) 2017-05-23 — — US disclosed
US-9656971-B2 COMT inhibitors HOFFMANN-LA ROCHE INC. (US) 2017-05-23 — — US disclosed
EP-2938600-B1 COMT INHIBITORS HOFFMANN LA ROCHE (CH) 2017-01-25 — — EP disclosed
EP-2938600-B1 COMT INHIBITORS HOFFMANN LA ROCHE (CH) 2017-01-25 — — EP disclosed
US-20160002177-A1 COMT INHIBITORS HOFFMANN-LA ROCHE INC. (US) 2016-01-07 — — US disclosed
US-20160002177-A1 COMT INHIBITORS HOFFMANN-LA ROCHE INC. (US) 2016-01-07 — — US disclosed
US-20160002177-A1 COMT INHIBITORS HOFFMANN-LA ROCHE INC. (US) 2016-01-07 — — US disclosed
EP-2938600-A1 COMT INHIBITORS F. Hoffmann-La Roche AG (CH) 2015-11-04 — — EP disclosed
US-20060058354-A1 Conjugated aromatic compounds with a pyridine substituent ALANINE ALEXANDER 2006-03-16 — — US disclosed
US-7005432-B2 Substituted imidazol-pyridazine derivatives HOFFMAN-LA ROCHE INC. (US) 2006-02-28 — — US disclosed
US-6951875-B2 Conjugated aromatic compounds with a pyridine substituent HOFFMANN-LA ROCHE INC. (US) 2005-10-04 — — US disclosed
EP-1506190-A1 (IMIDAZOL-1-YL-METHYL)-PYRIDAZINE AS NMDA RECEPTOR BLOCKER F. HOFFMANN-LA ROCHE AG (CH) 2005-02-16 — — EP disclosed
EP-1443926-A1 PYRIDINE DERIVATIVES AS NMDA-RECEPTOR SUBTYPE BLOCKERS F. HOFFMANN-LA ROCHE AG (CH) 2004-08-11 — — EP disclosed
US-20040068118-A1 Conjugated aromatic compounds with a pyridine substituent ALANINE ALEXANDER (FR) 2004-04-08 — — US disclosed
US-20030229096-A1 Substituted imidazol-pyridazine derivatives EVOTEC INTERNATIONAL GMBH (DE) 2003-12-11 — — US disclosed
WO-2003097637-A1 (IMIDAZOL-1-YL-METHYL)-PYRIDAZINE AS NMDA RECEPTOR BLOCKER F. HOFFMANN-LA ROCHE AG (CH) 2003-11-27 — — WO disclosed
US-20030144525-A1 Conjugated aromatic compounds with a pyridine substituent HOFFMANN-LA ROCHE INC. 2003-07-31 — — US disclosed
WO-2003037333-A1 PYRIDINE DERIVATIVES AS NMDA-RECEPTOR SUBTYPE BLOCKERS F. HOFFMANN-LA ROCHE AG (CH) 2003-05-08 — — 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 (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-20160002177-A1 COMT INHIBITORS COMT, PNMT, SLC6A3 KDM1A 1066/4885GPR84 2234/4885CYP11B1 45/4885
US-20040068118-A1 Conjugated aromatic compounds with a pyridine substituent GRIN2B, GRIN1, GRIN2C KDM1A 899/4885GPR84 93/4885CYP11B1 359/4885
US-20030144525-A1 Conjugated aromatic compounds with a pyridine substituent GRIN2B, GRIN1, GRIN2C KDM1A 899/4885GPR84 93/4885CYP11B1 359/4885
US-20060058354-A1 Conjugated aromatic compounds with a pyridine substituent GRIN2B, GRIN3A, GRIN2C KDM1A 916/4885GPR84 82/4885CYP11B1 445/4885
US-20030229096-A1 Substituted imidazol-pyridazine derivatives GRIN2B, GRIN2A, GRIN2C KDM1A 2058/4885GPR84 159/4885CYP11B1 323/4885

“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.