SCHEMBL4468412

SCHEMBL4468412

COc1cc(Br)c2oc(-c3ccc(OC)c(C(F)(F)F)c3)nc2c1

nearest known ligand 0.57

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ESR2 Q92731 6/20 0.57
ESR1 P03372 5/20 0.57
S1PR1 P21453 4/20 0.48
KDM4E B2RXH2 3/20 0.47
HDAC6 Q9UBN7 1/20 0.42
NPC1 O15118 2/20 0.41
HPGD P15428 3/20 0.40
GAA P10253 1/20 0.40
S1PR5 Q9H228 1/20 0.40
GSK3B P49841 2/20 0.39
ALOX5 P09917 1/20 0.39
NPSR1 Q6W5P4 2/20 0.38
CTSS P25774 1/20 0.38
CTSK P43235 1/20 0.38
ALDH1A1 P00352 1/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38

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
SCHEMBL4463663 0.84 ESR1 (0.54) ESR2ESR1KDM4EHDAC6NPC1
SCHEMBL4464248 0.80 HDAC6 (0.56) ESR2ESR1KDM4EHDAC6NPC1
SCHEMBL5417126 0.76 ESR1 (0.51) ESR2ESR1S1PR1KDM4EHDAC6
SCHEMBL4487172 0.75 ESR2 (0.46) ESR2ESR1HDAC6HPGDALOX5
SCHEMBL7734126 0.73 NPC1 (0.53) ESR2ESR1KDM4EHDAC6NPC1
SCHEMBL4479337 0.73 ESR2 (0.49) ESR2ESR1KDM4EHDAC6NPC1
SCHEMBL2401258 0.72 ESR2 (1.00) ESR2ESR1HDAC6
SCHEMBL6518045 0.71 ESR1 (0.52) ESR2ESR1S1PR1KDM4EHDAC6
SCHEMBL4466520 0.70 ESR1 (0.51) ESR2ESR1KDM4EHDAC6NPC1
SCHEMBL4473765 0.69 ESR1 (0.50) ESR2ESR1KDM4EHDAC6NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7531564-B2 Substituted benzoxazoles as estrogenic agents WYETH (US) 2009-05-12 US disclosed
EP-1982713-A2 Substituted benzoxazoles and analogues as estrogenic agents Wyeth (US) 2008-10-22 EP disclosed
US-20080255057-A1 PRODRUG SUBSTITUTED BENZOXAZOLES AS ESTROGENIC AGENTS WYETH (US) 2008-10-16 US disclosed
US-20070167503-A1 Substituted benzoxazoles as estrogenic agents WYETH (US) 2007-07-19 US disclosed
EP-1781628-A2 PRODRUG SUBSTITUTED BENZOXAZOLES AS ESTROGENIC AGENTS Wyeth a Corporation of the State of Delaware (US) 2007-05-09 EP disclosed
US-7129258-B2 Substituted benzoxazoles as estrogenic agents WYETH (US) 2006-10-31 US disclosed
WO-2006026316-A2 PRODRUG SUBSTITUTED BENZOXAZOLES AS ESTROGENIC AGENTS WYETH (US) 2006-03-09 WO disclosed
US-20060046968-A1 Prodrug substituted benzoxazoles as estrogenic agents WYETH (US) 2006-03-02 US disclosed
US-20050239851-A1 Substituted benzoxazoles as estrogenic agents WYETH (US) 2005-10-27 US disclosed
US-20050080117-A1 Substituted benzoxazoles as estrogenic agents WYETH (US) 2005-04-14 US disclosed
US-6794403-B2 FOR TREATING OR INHIBITING INFLAMMATORY BOWEL DISEASE, CROHN'S DISEASE, ULCERATIVE PROCTITIS OR COLITIS PROSTATIC HYPERTROPHY, UTERINE LEIOMYOMAS, BREAST CANCER, ENDOMETRIAL CANCER, CARDIOVASCULAR DISEASE, ALZHEIMER'S DISEASE WYETH 2004-09-21 US disclosed
EP-1451165-A1 SUBSTITUTED BENZOXAZOLES AND ANALOGUES AS ESTROGENIC AGENTS Wyeth (US) 2004-09-01 EP disclosed
US-20030199562-A1 Substituted benzoxazoles as estrogenic agents WYETH 2003-10-23 US disclosed
WO-2003050095-A1 SUBSTITUTED BENZOXAZOLES AND ANALOGUES AS ESTROGENIC AGENTS WYETH (US) 2003-06-19 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 (6 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-20080255057-A1 PRODRUG SUBSTITUTED BENZOXAZOLES AS ESTROGENIC AGENTS ESR1, CYP19A1, ESR2 ESR2 3/4885ESR1 1/4885S1PR1 1125/4885
US-20050239851-A1 Substituted benzoxazoles as estrogenic agents ESR1, ESR2, ESRRA ESR2 2/4885ESR1 1/4885S1PR1 2018/4885
US-20050080117-A1 Substituted benzoxazoles as estrogenic agents ESR1, ESR2, ESRRA ESR2 2/4885ESR1 1/4885S1PR1 2018/4885
US-20030199562-A1 Substituted benzoxazoles as estrogenic agents ESR1, ESR2, ESRRA ESR2 2/4885ESR1 1/4885S1PR1 2319/4885
US-20070167503-A1 Substituted benzoxazoles as estrogenic agents ESR1, ESR2, ESRRA ESR2 2/4885ESR1 1/4885S1PR1 2018/4885
US-20060046968-A1 Prodrug substituted benzoxazoles as estrogenic agents ESR1, CYP19A1, ESR2 ESR2 3/4885ESR1 1/4885S1PR1 1125/4885

“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.