SCHEMBL2829002

SCHEMBL2829002

CC(C)(C)OC(=O)N(OC(C)(C)C)c1ccc([N+](=O)[O-])cc1F

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.40
HTT P42858 3/20 0.39
THRB P10828 2/20 0.39
GAA P10253 2/20 0.39
L3MBTL1 Q9Y468 2/20 0.39
TP53 P04637 1/20 0.38
MAPT P10636 6/20 0.38
LMNA P02545 3/20 0.38
ALOX5 P09917 1/20 0.37
NPC1 O15118 1/20 0.37
RAB9A P51151 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
HIF1A Q16665 1/20 0.37
NR3C2 P08235 1/20 0.36
SLC6A9 P48067 1/20 0.35
SLC6A5 Q9Y345 1/20 0.35
KMT2A Q03164 2/20 0.35
ITGA4 P13612 1/20 0.35
ITGB7 P26010 1/20 0.35
MEN1 O00255 1/20 0.35

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
SCHEMBL2829001 0.86 ALDH1A1 (0.43) ALDH1A1HTTTHRBGAAL3MBTL1
SCHEMBL18157850 0.85 ALDH1A1 (0.45) ALDH1A1HTTTHRBGAAL3MBTL1
SCHEMBL30369746 0.85 ALDH1A1 (0.45) ALDH1A1HTTTHRBGAAL3MBTL1
SCHEMBL31393014 0.80 ALDH1A1 (0.43) ALDH1A1HTTTHRBGAAL3MBTL1
SCHEMBL26640432 0.79 ALDH1A1 (0.40) ALDH1A1HTTTHRBGAAL3MBTL1
SCHEMBL30115857 0.78 ALDH1A1 (0.44) ALDH1A1HTTTHRBGAAL3MBTL1
SCHEMBL2456617 0.78 ALDH1A1 (0.44) ALDH1A1HTTTHRBGAAL3MBTL1
SCHEMBL19442220 0.77 ALDH1A1 (0.46) ALDH1A1HTTTHRBGAAL3MBTL1
SCHEMBL28681007 0.77 ALDH1A1 (0.43) ALDH1A1HTTTHRBGAAL3MBTL1
SCHEMBL30369786 0.77 ALDH1A1 (0.46) ALDH1A1HTTTHRBGAAL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7655640-B2 Camptothecin analogs and methods of preparation thereof UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2010-02-02 US disclosed
US-7514418-B2 Camptothecin analogs and methods of preparation thereof University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2009-04-07 US disclosed
EP-1017399-B1 CAMPTOTHECIN ANALOGS AND METHODS OF PREPARATION THEREOF UNIV PITTSBURGH (US) 2008-12-24 EP disclosed
US-20080269169-A1 Camptothecin analogs and methods of preparation thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2008-10-30 US disclosed
US-20070259905-A1 Camptothecin analogs and methods of preparation thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2007-11-08 US disclosed
US-7271159-B2 Camptothecin analogs and methods of preparation thereof UNIVERSITY OF PITTSBURGH (US) 2007-09-18 US disclosed
US-6743917-B2 7-(TRIALKYLSILYLALKYL)-CAMPTOTHECIN OF GIVEN FORMULA BY CYCLIZING A 4-HYDROXY-6-HALO,7-(TRIALKYLSILYLALKYL)-3,4,7,8-TETRAHYDRO-1H-PYRANO(3,4 -C)PYRIDIN-3,8-DIONE WITH AN ARYL ISONITRILE UNIVERSITY OF PITTSBURGH 2004-06-01 US disclosed
US-20040029835-A1 Camptothecin analogs and methods of preparation thereof UNIVERSITY OF PITTSBURGH 2004-02-12 US disclosed
US-20030105324-A1 Camptothecin analogs and methods of preparation thereof CURRAN DENNIS P (US) 2003-06-05 US disclosed
US-20020193598-A1 Camptothecin analogs and methods of preparation thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2002-12-19 US disclosed
US-6455699-B1 SUCH AS (20S)10-HYDROXY-7-TERT-BUTYLDIMETHYLSILYL-CAMPHTOTHECIN; ANTITUMOR AGENTS; SOLUBILITY; BIOAVAILABILITY/ BIODISTRIBUTION UNIVERSITY OF PITTSBURGH 2002-09-24 US disclosed
US-6150343-A 10-HYDROXY-7-SUBSTITUTED SILYLCAMPTOTHECIN DERIVATIVE IS USED AS ANTICARCINOGENIC AND ANTITUMOR AGENT UNIVERSITY OF PITTSBURGH (US) 2000-11-21 US disclosed
US-6136978-A CYCLIZING SILYL COMPOUND WITH ARYL ISONITRILE COMPOUND TO FORM SILYL CAMPTOTHECIN DERIVATIVE UNIVERSITY OF PITTSBURGH (US) 2000-10-24 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 (5 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-20020193598-A1 Camptothecin analogs and methods of preparation thereof TOP1, TOP2A, TOP2B ALDH1A1 588/4885HTT 2952/4885THRB 2237/4885
US-20070259905-A1 Camptothecin analogs and methods of preparation thereof ADCY9, BCL9, ADCY10 ALDH1A1 1767/4885HTT 1812/4885THRB 2334/4885
US-20030105324-A1 Camptothecin analogs and methods of preparation thereof HCCS, ADCY10, TOP2A ALDH1A1 515/4885HTT 3212/4885THRB 2957/4885
US-20080269169-A1 Camptothecin analogs and methods of preparation thereof TOP2A, TOP1, TOP2B ALDH1A1 2593/4885HTT 2840/4885THRB 3834/4885
US-20040029835-A1 Camptothecin analogs and methods of preparation thereof HCCS, ADCY10, TOP2A ALDH1A1 515/4885HTT 3212/4885THRB 2957/4885

“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.