SCHEMBL5730169

SCHEMBL5730169

O=S(=O)(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)noc1-c1ccc(O)cc1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 17/20 0.53
ESR2 Q92731 17/20 0.53
HRH3 Q9Y5N1 3/20 0.50
KDM4E B2RXH2 1/20 0.50
ALDH1A1 P00352 1/20 0.50
TP53 P04637 1/20 0.50
CYP1A2 P05177 1/20 0.50
CYP3A4 P08684 1/20 0.50
MAPT P10636 1/20 0.50
CYP2C9 P11712 1/20 0.50
ALOX15 P16050 1/20 0.50
TSHR P16473 1/20 0.50
HSD17B10 Q99714 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
KCNH2 Q12809 1/20 0.50

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
SCHEMBL5729713 0.83 ESR1 (0.65) ESR1ESR2HRH3KDM4EALDH1A1
SCHEMBL5730049 0.83 ESR1 (0.65) ESR1ESR2HRH3KDM4EALDH1A1
SCHEMBL5729276 0.81 PSMB1 (0.59) ESR1ESR2ALDH1A1TP53CYP3A4
SCHEMBL5730200 0.80 ESR1 (0.56) ESR1ESR2KDM4EALDH1A1TP53
SCHEMBL5731061 0.80 ESR1 (0.57) ESR1ESR2ALDH1A1TP53CYP3A4
SCHEMBL5730167 0.80 CHEK2 (0.42) ESR1ESR2
SCHEMBL5729621 0.77 ESR1 (0.59) ESR1ESR2ALDH1A1TP53CYP3A4
SCHEMBL5729501 0.77 ESR1 (0.59) ESR1ESR2ALDH1A1TP53CYP3A4
SCHEMBL5730777 0.77 ESR1 (0.52) ESR1ESR2KDM4EALDH1A1TP53
SCHEMBL30239838 0.76 ESR1 (0.55) ESR1ESR2KDM4EALDH1A1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1102755-B1 SUBSTITUTED ISOXAZOLE DERIVATIVES AS ESTROGEN RECEPTOR MODULATORS CHIRON CORP (US) 2006-01-04 EP disclosed
US-6869969-B2 Estrogen receptor modulators CHIRON CORPORATION (US) 2005-03-22 US disclosed
US-6743815-B2 OSTEOPOROSIS; ENDOMETRIOSIS; ALZHEIMER'S DISEASE CHIRON CORPORATION 2004-06-01 US disclosed
US-20040102498-A1 Cycloalkylene compounds with substituents as anticancer agents, atheriosclerosis and estrogen receptors CHIRON CORPORATION 2004-05-27 US disclosed
US-20030065012-A1 Estrogen receptor modulators CHIRON CORPORATION (US) 2003-04-03 US disclosed
US-20010036956-A1 Estrogen receptor modulators HUEBNER VERENA D (US) 2001-11-01 US disclosed
US-6262098-B1 ISOXAZOLE ESTROGEN RECEPTOR AGONIST AND ANTAGONIST CHIRON CORPORATION 2001-07-17 US 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-20010036956-A1 Estrogen receptor modulators ESR1, ESR2, GPER1 ESR1 1/4885ESR2 2/4885HRH3 523/4885
US-20030065012-A1 Estrogen receptor modulators ESR1, ESR2, GPER1 ESR1 1/4885ESR2 2/4885HRH3 523/4885
US-20040102498-A1 Cycloalkylene compounds with substituents as anticancer agents, atheriosclerosis and estrogen receptors ESR2, GPER1, ESR1 ESR1 3/4885ESR2 1/4885HRH3 1108/4885

“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.