SCHEMBL548889

SCHEMBL548889

O=C(CO)N1C(=O)OCC1Cc1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
NAAA Q02083 3/20 0.50
IDH1 O75874 9/20 0.43
FAAH O00519 1/20 0.42
ALDH1A1 P00352 1/20 0.41
PPARA Q07869 2/20 0.40
HDAC1 Q13547 2/20 0.40
IL6ST P40189 1/20 0.40

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
SCHEMBL8079774 0.89 NAAA (0.51) NAAAIDH1FAAHALDH1A1PPARA
SCHEMBL7346791 0.89 NAAA (0.47) NAAAIDH1FAAHALDH1A1PPARA
SCHEMBL1915646 0.89 NAAA (0.47) NAAAIDH1FAAHALDH1A1PPARA
SCHEMBL1915643 0.89 NAAA (0.47) NAAAIDH1FAAHALDH1A1PPARA
SCHEMBL24049987 0.87 NAAA (0.46) NAAAIDH1FAAHPPARAHDAC1
SCHEMBL20215398 0.87 NAAA (0.46) NAAAIDH1FAAHPPARAHDAC1
SCHEMBL21010858 0.87 NAAA (0.46) NAAAIDH1FAAHPPARAHDAC1
SCHEMBL2888230 0.87 NAAA (0.46) NAAAIDH1FAAHPPARAHDAC1
SCHEMBL9758542 0.87 NAAA (0.46) NAAAIDH1FAAHPPARAHDAC1
SCHEMBL18833072 0.87 NAAA (0.46) NAAAIDH1FAAHPPARAHDAC1

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150175587-A1 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO AND ANALOGUES THEREOF SLOAN KETTERING INST CANCER (US) 2015-06-25 US disclosed
US-20140213618-A1 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO AND ANALOGUES THEREOF SLOAN KETTERING INST CANCER (US) 2014-07-31 US disclosed
US-8513429-B2 Synthesis of epothilones, intermediates thereto and analogues thereof SLOAN-KETTERING INSITUTE FOR CANCER RESEARCH (US) 2013-08-20 US disclosed
US-20120316348-A1 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO AND ANALOGUES THEREOF SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH 2012-12-13 US disclosed
US-8110590-B2 Synthesis of epothilones, intermediates thereto and analogues thereof SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2012-02-07 US disclosed
US-7875638-B2 desoxyepothilone A and B; Fludelone; anticarcinogenic agents; drug resistance; water solubility for formulability; industrial scale; cytotoxic or growth inhibitory effects on CAG myeloma cells lines; ability to polymerize tubulin; minimum toxicity; isomerization of the double bonds in the ring SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2011-01-25 US disclosed
US-20100197746-A1 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO AND ANALOGUES THEREOF SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH 2010-08-05 US disclosed
US-7759374-B2 12,13-desoxyepothilones, used as anticarcinogenic agents SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2010-07-20 US disclosed
EP-2186811-A1 Synthesis of epothilones, intermediates thereto, analogues and uses thereof Sloan-Kettering Institute For Cancer Research (US) 2010-05-19 EP disclosed
US-7649006-B2 Administering epothilones or desoxyepothilones to a cancer patient as anticarcinogenic agent SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2010-01-19 US disclosed
US-7384964-B2 Synthesis of epothilones, intermediates thereto, analogues and uses thereof SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2008-06-10 US disclosed
EP-1767535-A1 Synthesis of epothilones, intermediates thereto, analogues and uses thereof Sloan-Kettering Institute For Cancer Research (US) 2007-03-28 EP disclosed
US-20070032534-A1 12,13-desoxyepothilones, used as anticarcinogenic agents DANISHEFSKY SAMUEL J 2007-02-08 US disclosed
EP-1506203-B1 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO, ANALOGUES AND USES THEREOF SLOAN KETTERING INST CANCER (US) 2007-01-03 EP disclosed
EP-1722791-A2 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO, ANALOGUES AND USES THEREOF Sloan Kettering Institute For Cancer Research (US) 2006-11-22 EP disclosed
WO-2005084222-A2 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO, ANALOGUES AND USES THEREOF SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2005-09-15 WO disclosed
US-20050143429-A1 Synthesis of epothilones, intermediates thereto, analogues and uses thereof SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH 2005-06-30 US disclosed
EP-1506203-A2 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO, ANALOGUES AND USES THEREOF Sloan-Kettering Institute For Cancer Research (US) 2005-02-16 EP disclosed
US-20040053910-A1 Administering epothilones or desoxyepothilones to a cancer patient as anticarcinogenic agent SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH 2004-03-18 US disclosed
WO-2004018478-A2 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO, ANALOGUES AND USES THEREOF SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2004-03-04 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 (7 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-20120316348-A1 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO AND ANALOGUES THEREOF DHPS, THPO, CYP11B1 NAAA 4749/4885IDH1 320/4885FAAH 3848/4885
US-20100197746-A1 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO AND ANALOGUES THEREOF DHPS, THPO, CYP11B1 NAAA 4749/4885IDH1 320/4885FAAH 3848/4885
US-20150175587-A1 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO AND ANALOGUES THEREOF DHPS, THPO, CYP11B1 NAAA 4749/4885IDH1 320/4885FAAH 3848/4885
US-20040053910-A1 Administering epothilones or desoxyepothilones to a cancer patient as anticarcinogenic agent GSTA1, GSTO1, GGT1 NAAA 4489/4885IDH1 1587/4885FAAH 3373/4885
US-20140213618-A1 SYNTHESIS OF EPOTHILONES, INTERMEDIATES THERETO AND ANALOGUES THEREOF DHPS, THPO, CYP11B1 NAAA 4749/4885IDH1 320/4885FAAH 3848/4885
US-20050143429-A1 Synthesis of epothilones, intermediates thereto, analogues and uses thereof DHPS, THPO, EPOR NAAA 4640/4885IDH1 316/4885FAAH 3870/4885
US-20070032534-A1 12,13-desoxyepothilones, used as anticarcinogenic agents GSTA1, GSTO1, GSTA2 NAAA 3552/4885IDH1 2768/4885FAAH 3998/4885

“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.