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SCHEMBL6779593

SCHEMBL6779593

COc1ccc(C(Br)C(=O)c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 2/20 0.49
▸ CYP1A2 P05177 1/20 0.49
▸ MEN1 O00255 5/20 0.41
▸ KMT2A Q03164 5/20 0.41
▸ CES2 O00748 1/20 0.41
▸ CES1 P23141 1/20 0.41
▸ RAB9A P51151 4/20 0.40
▸ CA1 P00915 4/20 0.40
▸ CA2 P00918 4/20 0.40
▸ MAPT P10636 2/20 0.40
▸ NPC1 O15118 2/20 0.40
▸ POLB P06746 1/20 0.40
▸ CYP2D6 P10635 1/20 0.40
▸ HTT P42858 1/20 0.40
▸ NPSR1 Q6W5P4 2/20 0.40
▸ GSK3B P49841 1/20 0.40
▸ LMNA P02545 1/20 0.40
▸ MAPK1 P28482 1/20 0.40
▸ RXFP1 Q9HBX9 1/20 0.40
▸ VNN1 O95497 1/20 0.39

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
SCHEMBL2936991 0.89 CA12 (0.37) ALDH1A1CYP1A2MEN1KMT2ACA1
SCHEMBL6781754 0.88 ALDH1A1 (0.37) ALDH1A1CYP1A2KMT2AMAPTNPC1
SCHEMBL2099208 0.87 CES2 (0.42) ALDH1A1CYP1A2MEN1KMT2ACES2
SCHEMBL3089210 0.87 ALDH1A1 (0.62) ALDH1A1CYP1A2MEN1KMT2ACES2
SCHEMBL6695151 0.86 ALDH1A1 (0.36) ALDH1A1CYP1A2KMT2AMAPTNPSR1
SCHEMBL3102478 0.81 ALDH1A1 (0.53) ALDH1A1CYP1A2MEN1KMT2ACES2
SCHEMBL3105019 0.81 ALDH1A1 (0.55) ALDH1A1CYP1A2MEN1KMT2ACES2
SCHEMBL2150940 0.81 ALDH1A1 (0.55) ALDH1A1CYP1A2MEN1KMT2ACES2
SCHEMBL2099038 0.81 ALDH1A1 (0.42) ALDH1A1CYP1A2MEN1KMT2ACES2
SCHEMBL7140563 0.80 CYP1A2 (0.54) ALDH1A1CYP1A2MEN1KMT2ACES2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6750213-B2 BONE DISORDERS; UROGENITAL SYSTEM DISORDERS; ANTICANCER AGENTS MERCK & CO., INC. 2004-06-15 — — US disclosed
US-20030225132-A1 Heterocyclic salts such as 3-(3-Hydroxyphenyl)-2-(4-(2-(1-pyrrolidinium)ethoxyphenol)-2,3-dihydro-1,4 -benzoxathiin-6-ol hydrochloride salt, used as estrane agonists, for phrophylaxis of bone disorders DININNO FRANK P (US) 2003-12-04 — — US disclosed
WO-2003086388-A1 ESTROGEN RECEPTOR MODULATORS MERCK & CO., INC. (US) 2003-10-23 — — WO disclosed
WO-2003087073-A1 ESTROGEN RECEPTOR MODULATORS MERCK & CO., INC. (US) 2003-10-23 — — WO disclosed
US-20020165226-A1 Estrogen receptor modulators MERCK & CO., INC. 2002-11-07 — — 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 (2 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-20020165226-A1 Estrogen receptor modulators ESRRA, GPER1, ESRRB ALDH1A1 1689/4885CYP1A2 1566/4885MEN1 2186/4885
US-20030225132-A1 Heterocyclic salts such as 3-(3-Hydroxyphenyl)-2-(4-(2-(1-pyrrolidinium)ethoxyphenol)-2,3-dihydro-1,4 -benzoxathiin-6-ol hydrochloride salt, used as estrane agonists, for phrophylaxis of bone disorders GPER1, ESR2, ESR1 ALDH1A1 653/4885CYP1A2 2370/4885MEN1 1955/4885

“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.