SCHEMBL4082027

SCHEMBL4082027

COc1ccc(CC(C)=O)cc1C

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 4/20 0.51
CYP3A4 P08684 1/20 0.49
ALDH1A1 P00352 2/20 0.48
TSHR P16473 1/20 0.47
NFKB1 P19838 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
HPGD P15428 2/20 0.47
SMN1; SMN2 Q16637 5/20 0.47
LMNA P02545 3/20 0.47
MAPK1 P28482 1/20 0.47
EPHX2 P34913 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
HTT P42858 2/20 0.46
NPC1 O15118 1/20 0.46
CACNA1G O43497 1/20 0.46
CACNA1H O95180 1/20 0.46
CACNA1I Q9P0X4 1/20 0.46
KMT2A Q03164 2/20 0.46
MAPT P10636 2/20 0.45
CRHBP P24387 2/20 0.45

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
SCHEMBL969758 0.86 GAA (0.70) GAAALDH1A1TSHRNFKB1TDP1
SCHEMBL30094539 0.86 GAA (0.70) GAAALDH1A1TSHRNFKB1TDP1
SCHEMBL17065172 0.86 GAA (0.51) GAACYP3A4ALDH1A1TSHRNFKB1
SCHEMBL187562 0.85 LMNA (0.61) GAACYP3A4ALDH1A1TSHRNFKB1
SCHEMBL29354607 0.85 LMNA (0.61) GAACYP3A4ALDH1A1TSHRNFKB1
SCHEMBL9724448 0.84 GAA (0.50) GAAALDH1A1TSHRNFKB1TDP1
SCHEMBL3759057 0.84 GAA (0.53) GAACYP3A4ALDH1A1TSHRNFKB1
SCHEMBL3659918 0.84 GAA (0.50) GAAALDH1A1TSHRNFKB1TDP1
SCHEMBL30094581 0.84 GAA (0.53) GAACYP3A4ALDH1A1TSHRNFKB1
SCHEMBL17653849 0.84 EPHX2 (0.52) GAAALDH1A1TSHRNFKB1TDP1

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
US-20170208809-A1 Compositions for Inhibition of Insect Sensing VANDERBILT UNIVERSITY 2017-07-27 US disclosed
US-20090181962-A1 Substituted thiophene compounds ASTRAZENECA AB, A SWEDEN CORPORATION 2009-07-16 US disclosed
US-7358376-B2 Substituted Thiophene compounds ASTRAZENECA AB (SE) 2008-04-15 US disclosed
EP-1261600-B1 HETEROAROMATIC CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 ASTRAZENECA AB (SE) 2004-05-06 EP disclosed
US-20030143701-A1 Processes for producing optically active 2-amino-1-phenylethanol derivatives DAICEL CHEMICAL INDUSTRIES, LTD. 2003-07-31 US disclosed
EP-0924194-B1 Processes for producing optically active 2-amino-1-phenylethanol derivatives DAICEL CHEM (JP) 2003-05-14 EP disclosed
US-6528686-B1 Reacting primary amine and ketone functionalized derivatives; catalytically reducing DAICEL CHEMICAL INDUSTRIES, LTD. (JP) 2003-03-04 US disclosed
EP-0924193-B1 Processes for producing optically active 2-amino-1-phenylethanol derivatives DAICEL CHEM (JP) 2003-02-19 EP disclosed
EP-1261600-A1 HETEROAROMATIC CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 AstraZeneca AB (SE) 2002-12-04 EP disclosed
EP-0939134-B1 Processes for producing optically active 2-amino-1-phenylethanol derivatives DAICEL CHEM (JP) 2002-09-11 EP disclosed
EP-0654534-A2 Processes for producing optically active 2-amino-1-phenylethanol derivatives DAICEL CHEMICAL INDUSTRIES, LTD. (JP) 1995-05-24 EP disclosed
US-5198587-A Adrenergic Blocking Agents, Hypotensive Agents YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 1993-03-30 US disclosed
US-5063246-A Hypotensive YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 1991-11-05 US disclosed
US-4880841-A ADRENERGIC BLOCKING AGENTS, HYPOTENSIVE AGENTS YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 1989-11-14 US disclosed
EP-0101223-B1 PROCESS FOR PRODUCING PHENYLACETONES UBE INDUSTRIES, LTD. (JP) 1987-04-01 EP disclosed
US-4638094-A OXIDATION OF PROPYLENEBENZENES UBE INDUSTRIES, LTD. (JP) 1987-01-20 US disclosed
US-4622342-A HYPOGLYCEMIC AGENTS, ANTIOBESITY BEECHAM GROUP P.L.C. (GB) 1986-11-11 US disclosed
EP-0070134-B1 SECONDARY PHENYL ETHANOL AMINES AND THEIR PHARMACEUTICAL USE BEECHAM GROUP PLC (GB) 1985-11-13 EP disclosed
EP-0101223-A2 Process for producing phenylacetones UBE INDUSTRIES, LTD. (JP) 1984-02-22 EP disclosed
EP-0070134-A1 Secondary phenyl ethanol amines and their pharmaceutical use BEECHAM GROUP PLC (GB) 1983-01-19 EP 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 (2 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-20090181962-A1 Substituted thiophene compounds ABCG2, SULT1E1, TPMT GAA 1577/4885CYP3A4 8/4885ALDH1A1 165/4885
US-20170208809-A1 Compositions for Inhibition of Insect Sensing OR51E2, TRPA1, OR10J3 GAA 4308/4885CYP3A4 3737/4885ALDH1A1 3533/4885

“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.