SCHEMBL9995756

SCHEMBL9995756

COc1cc(C=CC=O)ccc1F

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
XDH P47989 2/20 0.66
BACE1 P56817 2/20 0.54
TRPA1 O75762 1/20 0.54
MTNR1A P48039 1/20 0.54
NFE2L2 Q16236 2/20 0.49
TUBB1 Q9H4B7 6/20 0.47
AMY1A P0DUB6 1/20 0.47
ACHE P22303 1/20 0.46
ALDH1A1 P00352 2/20 0.46
TSHR P16473 1/20 0.46
PTGS1 P23219 1/20 0.45
CXCL12 P48061 1/20 0.45
KDR P35968 1/20 0.44
CCNB2 O95067 1/20 0.43
CDK1 P06493 1/20 0.43
CDK4 P11802 1/20 0.43
CCNB1 P14635 1/20 0.43
CCND1 P24385 1/20 0.43
CCNB3 Q8WWL7 1/20 0.43
MAPT P10636 1/20 0.43

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
SCHEMBL9995594 1.00 XDH (0.66) XDHBACE1TRPA1MTNR1ANFE2L2
SCHEMBL21402632 0.86 TUBB1 (0.65) XDHTRPA1MTNR1ANFE2L2TUBB1
3,4-Dimethoxy Cinnamaldehyde SCHEMBL563071 0.84 XDH (0.72) XDHTRPA1MTNR1ANFE2L2TUBB1
3,4-Dimethoxy Cinnamaldehyde SCHEMBL3000359 0.84 XDH (0.72) XDHTRPA1MTNR1ANFE2L2TUBB1
SCHEMBL12072509 0.83 NFE2L2 (0.67) BACE1NFE2L2TUBB1AMY1APTGS1
SCHEMBL22387 0.82 ALDH1A1 (0.68) BACE1NFE2L2AMY1AALDH1A1TSHR
SCHEMBL12035794 0.80 TYR (0.62) BACE1NFE2L2TUBB1AMY1AACHE
SCHEMBL16517989 0.80 BACE1 (0.55) XDHBACE1NFE2L2TUBB1AMY1A
Coniferyl Aldehyde SCHEMBL167835 0.79 XDH (1.00) XDHBACE1TRPA1MTNR1ANFE2L2
SCHEMBL28988638 0.79 XDH (0.66) XDHTRPA1MTNR1ATUBB1ALDH1A1

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
EP-3313837-B1 CARBOLINE ANTIPARASITICS ZOETIS SERVICES LLC (US) 2020-09-09 EP disclosed
US-10570129-B2 Carboline antiparasitics ZOETIS SERVICES LLC (US) 2020-02-25 US disclosed
US-20200031822-A1 CARBOLINE ANTIPARASITICS ZOETIS SERVICES LLC (US) 2020-01-30 US disclosed
EP-3313837-A1 CARBOLINE ANTIPARASITICS Zoetis Services LLC (US) 2018-05-02 EP disclosed
WO-2016209635-A1 CARBOLINE ANTIPARASITICS ZOETIS SERVICES LLC (US) 2016-12-29 WO disclosed
US-20150080438-A1 6,7-Dihydro-5H-benzo[7]annulene derivatives, processes for their preparation, pharmaceutical products comprising them and their use for preparing medicaments BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-03-19 US disclosed
EP-2788321-A1 6,7-DIHYDRO-5H-BENZO[7]ANNULENE DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF, PHARMACEUTICAL PREPARATIONS THAT CONTAIN SAID 6,7-DIHYDRO-5H-BENZO[7]ANNULENE DERIVATIVES, AND USE THEREOF TO PRODUCE DRUGS Bayer Intellectual Property GmbH (DE) 2014-10-15 EP disclosed
US-20130252890-A1 6,7-DIHYDRO-5H-BENZO[7]ANNULENE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, PHARMACEUTICAL PREPARATIONS COMPRISING THEM, AND THE USE THEREOF FOR PRODUCTION OF MEDICAMENTS BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-09-26 US disclosed
WO-2013083568-A1 6,7-DIHYDRO-5H-BENZO[7]ANNULENE DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF, PHARMACEUTICAL PREPARATIONS THAT CONTAIN SAID 6,7-DIHYDRO-5H-BENZO[7]ANNULENE DERIVATIVES, AND USE THEREOF TO PRODUCE DRUGS BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-06-13 WO disclosed
EP-2585435-A1 6,7-DIHYDRO-5H-BENZO[7]ANNULENE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, PHARMACEUTICAL PREPARATIONS COMPRISING THEM, AND THE USE THEREOF FOR PRODUCTION OF MEDICAMENTS Bayer Intellectual Property GmbH (DE) 2013-05-01 EP disclosed
WO-2011161101-A1 6,7-DIHYDRO-5H-BENZO[7]ANNULENE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, PHARMACEUTICAL PREPARATIONS COMPRISING THEM, AND THE USE THEREOF FOR PRODUCTION OF MEDICAMENTS BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2011-12-29 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-20130252890-A1 6,7-DIHYDRO-5H-BENZO[7]ANNULENE DERIVATIVES, PROCESS FOR PREPARATION THEREOF, PHARMACEUTICAL PREPARATIONS COMPRISING THEM, AND THE USE THEREOF FOR PRODUCTION OF MEDICAMENTS CYP19A1, SHBG, ESR2 XDH 1173/4885BACE1 804/4885TRPA1 4319/4885
US-20150080438-A1 6,7-Dihydro-5H-benzo[7]annulene derivatives, processes for their preparation, pharmaceutical products comprising them and their use for preparing medicaments CYP19A1, SHBG, ESR2 XDH 1225/4885BACE1 536/4885TRPA1 4329/4885
US-10570129-B2 Carboline antiparasitics ADRA1D, DRD1, CHRM1 XDH 2246/4885BACE1 1933/4885TRPA1 2577/4885
US-20200031822-A1 CARBOLINE ANTIPARASITICS DRD1, ADRA1D, DRD2 XDH 2301/4885BACE1 1701/4885TRPA1 2709/4885

“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.