SCHEMBL3536893

SCHEMBL3536893

COc1c(C(C)C)cccc1C(C)(C)O

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.47
ALDH1A1 P00352 1/20 0.47
CYP2C19 P33261 1/20 0.47
GABRA1 P14867 2/20 0.41
GABRG2 P18507 2/20 0.41
GABRB3 P28472 2/20 0.41
FAAH O00519 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
LMNA P02545 1/20 0.41
CYP1A2 P05177 1/20 0.41
HPGD P15428 1/20 0.41
TSHR P16473 1/20 0.41
GABRB1 P18505 1/20 0.41
PTGS1 P23219 1/20 0.41
SLC6A2 P23975 1/20 0.41
HTR2C P28335 1/20 0.41
GABRA5 P31644 1/20 0.41
GABRA3 P34903 1/20 0.41
HTR2B P41595 1/20 0.41

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
SCHEMBL19236658 0.86 CYP3A4 (0.39) CYP3A4ALDH1A1CYP2C19GABRA1GABRG2
SCHEMBL14560669 0.85 CA2 (0.39) CYP3A4ALDH1A1CYP2C19GABRA1GABRG2
SCHEMBL25159356 0.81 CYP3A4 (0.44) CYP3A4ALDH1A1CYP2C19GABRA1GABRG2
SCHEMBL17551802 0.81 ALDH1A1 (0.35) CYP3A4ALDH1A1CYP2C19HTR2CHTR2B
SCHEMBL27439941 0.80 P2RX7 (0.46) CYP3A4GABRA1GABRG2GABRB3FAAH
SCHEMBL5548772 0.78 GABRA1 (0.50) CYP3A4ALDH1A1CYP2C19GABRA1GABRG2
SCHEMBL3369244 0.77 CYP3A4 (0.61) CYP3A4ALDH1A1CYP2C19GABRA1GABRG2
SCHEMBL3533947 0.76 NR3C1 (0.43) GABRA1GABRG2GABRB3
SCHEMBL3530742 0.76 GABRA1 (0.44) ALDH1A1GABRA1CA2CYP1A2HPGD
Hydrogen Peroxide SCHEMBL8837965 0.75 CYP3A4 (0.59) CYP3A4ALDH1A1CYP2C19GABRA1GABRG2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7662821-B2 improved selectivity and pharmacokinetic properties; 6-Fluoro-1-[(1 H-indazol-4-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene-2,5-diol; cyclization of imines BAYER SCHERING PHARMA AG (DE) 2010-02-16 US disclosed
US-7659297-B2 improved selectivity and pharmacokinetic properties; 6-Fluoro-1-[(1 H-indazol-4-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene-2,5-diol; cyclization of imines Bayer Schering Pharma, AG (DE) 2010-02-09 US disclosed
US-7638515-B2 improved selectivity and pharmacokinetic properties; 6-Fluoro-1-[(1 H-indazol-4-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene-2,5-diol; cyclization of imines BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-12-29 US disclosed
EP-1670458-B1 1-AMINO-2-OXY-SUBSTITUTED TETRAHYDRONAPHTALENE DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF, AND THEIR USE AS ANTIPHLOGISTICS SCHERING AG (DE) 2006-12-20 EP disclosed
EP-1670458-A1 1-AMINO-2-OXY-SUBSTITUTED TETRAHYDRONAPHTALENE DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF, AND THEIR USE AS ANTIPHLOGISTICS SCHERING AKTIENGESELLSCHAFT (DE) 2006-06-21 EP disclosed
US-20050272823-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2005-12-08 US disclosed
US-20050209324-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2005-09-22 US disclosed
US-20050171109-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2005-08-04 US disclosed
WO-2005034939-A1 1-AMINO-2-OXY-SUBSTITUTED TETRAHYDRONAPHTALENE DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF, AND THEIR USE AS ANTIPHLOGISTICS SCHERING AKTIENGESELLSCHAFT (DE) 2005-04-21 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-20050171109-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents TNF, DHPS, PTGES CYP3A4 26/4885ALDH1A1 511/4885CYP2C19 271/4885
US-20050272823-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents DHPS, TNF, PTGES CYP3A4 45/4885ALDH1A1 280/4885CYP2C19 195/4885
US-20050209324-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents TNF, DHPS, PTGES CYP3A4 26/4885ALDH1A1 511/4885CYP2C19 271/4885

“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.