SCHEMBL4236397

SCHEMBL4236397

COc1cc2c(c(C(C)(C)C)c1)OC(CO)C2

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
ALDH1A1 P00352 3/20 0.36
KDM4E B2RXH2 1/20 0.36
HPGD P15428 1/20 0.36
HRH3 Q9Y5N1 2/20 0.34
CYP3A4 P08684 2/20 0.33
CYP2C9 P11712 2/20 0.33
CYP2C19 P33261 2/20 0.33
IDO1 P14902 1/20 0.33
PRKAB2 O43741 1/20 0.32
PRKAG1 P54619 1/20 0.32
PRKAA2 P54646 1/20 0.32
PRKAA1 Q13131 1/20 0.32
PRKAG3 Q9UGI9 1/20 0.32
PRKAG2 Q9UGJ0 1/20 0.32
PRKAB1 Q9Y478 1/20 0.32
HIF1A Q16665 1/20 0.32
EGFR P00533 1/20 0.32
RXFP1 Q9HBX9 1/20 0.32

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
SCHEMBL4220594 0.86 PRKAB2 (0.41) CA1CA2HRH3PRKAB2PRKAG1
SCHEMBL4654092 0.81 CA1 (0.36) CA1CA2HRH3PRKAB2PRKAG1
SCHEMBL4225434 0.81 HPGD (0.37) CA1CA2ALDH1A1KDM4EHPGD
SCHEMBL13056378 0.81 KDM4E (0.43) ALDH1A1KDM4EHPGDHRH3CYP3A4
SCHEMBL4230915 0.80 EZH2 (0.44) HRH3RXFP1
SCHEMBL4298066 0.80 KDM4E (0.37) ALDH1A1KDM4EHPGDHRH3PRKAB2
SCHEMBL10044954 0.77 HRH3 (0.38) ALDH1A1KDM4EHPGDHRH3PRKAB2
SCHEMBL4231536 0.76 TSHR (0.39) CA1CA2ALDH1A1KDM4EHPGD
SCHEMBL4220162 0.75 CYP24A1 (0.36) CA1ALDH1A1CYP3A4CYP2C9CYP2C19
SCHEMBL4225436 0.73 CA1 (0.38) CA1CA2IDO1EGFR

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-20130211076-A1 Method for preparing substituted N-(3-amino-quinoxalin-2-yl)-sulfonamides and their intermediates N-(3-chloro-quinoxalin-2-yl)-sulfonamides MERCK SERONO S.A. GENEVA (CH) 2013-08-15 US disclosed
US-20130211076-A1 Method for preparing substituted N-(3-amino-quinoxalin-2-yl)-sulfonamides and their intermediates N-(3-chloro-quinoxalin-2-yl)-sulfonamides MERCK SERONO S.A. GENEVA (CH) 2013-08-15 US disclosed
US-20090082434-A1 Dihydrobenzofuranyl Alkanamine Derivatives and Methods for Using Same WYETH (US) 2009-03-26 US disclosed
US-7435837-B2 Dihydrobenzofuranyl alkanamine derivatives and methods for using same WYETH (US) 2008-10-14 US disclosed
EP-1874750-A1 DIHYDROBENZOFURANYL ALKANAMINE DERIVATIVES AS 5HT2C AGONISTS Wyeth Incoporated (US) 2008-01-09 EP disclosed
EP-1675840-A1 DIHYDROBENZOFURANYL ALKANAMINE DERIVATIVES AS 5HT2C AGONISTS Wyeth a Corporation of the State of Delaware (US) 2006-07-05 EP disclosed
US-20050261347-A1 Dihydrobenzofuranyl alkanamine derivatives and methods for using same WYETH (US) 2005-11-24 US disclosed
US-20050143452-A1 Dihydrobenzofuranyl alkanamine derivatives and methods for using same WYETH (US) 2005-06-30 US disclosed
WO-2005044812-A1 DIHYDROBENZOFURANYL ALKANAMINE DERIVATIVES AS 5HT2C AGONISTS WYETH A CORPORATION OF THE STATE OF DELAWARE (US) 2005-05-19 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-20090082434-A1 Dihydrobenzofuranyl Alkanamine Derivatives and Methods for Using Same HTR2C, HTR1A, HTR3A CA1 3767/4885CA2 2818/4885ALDH1A1 190/4885
US-20050143452-A1 Dihydrobenzofuranyl alkanamine derivatives and methods for using same HTR2C, HTR1A, HTR3A CA1 3767/4885CA2 2818/4885ALDH1A1 190/4885
US-20050261347-A1 Dihydrobenzofuranyl alkanamine derivatives and methods for using same ADRA2A, HTR2A, ADRA1A CA1 3990/4885CA2 2836/4885ALDH1A1 283/4885
US-20130211076-A1 Method for preparing substituted N-(3-amino-quinoxalin-2-yl)-sulfonamides and their intermediates N-(3-chloro-quinoxalin-2-yl)-sulfonamides STS, NQO2, ASNS CA1 1297/4885CA2 677/4885ALDH1A1 2918/4885

“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.