SCHEMBL4410537

SCHEMBL4410537

CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1

nearest known ligand 0.77

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.77
ABCC3 O15438 1/20 0.77
ABCC4 O15439 1/20 0.77
ACHE P22303 1/20 0.77
PTGS1 P23219 1/20 0.77
ABCC2 Q92887 1/20 0.77
TOP1 P11387 17/20 0.66
GLA P06280 2/20 0.61
ALDH1A1 P00352 2/20 0.61
SMN1; SMN2 Q16637 2/20 0.61
KDM4E B2RXH2 2/20 0.61
RAB9A P51151 2/20 0.61
GAA P10253 1/20 0.61
RXFP1 Q9HBX9 1/20 0.61
HPGD P15428 1/20 0.61
HIF1A Q16665 1/20 0.61
HSD17B10 Q99714 1/20 0.61
RECQL P46063 2/20 0.59
TDP1 Q9NUW8 2/20 0.59
MEN1 O00255 1/20 0.59

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
SCHEMBL27598514 1.00 HTT (0.77) HTTABCC3ABCC4ACHEPTGS1
SCHEMBL31091151 0.93 HTT (0.76) HTTABCC3ABCC4ACHEPTGS1
SCHEMBL6713165 0.93 HTT (0.76) HTTABCC3ABCC4ACHEPTGS1
SCHEMBL5547333 0.93 HTT (0.75) HTTABCC3ABCC4ACHEPTGS1
SCHEMBL8472836 0.91 HTT (0.73) HTTABCC3ABCC4ACHEPTGS1
SCHEMBL16521887 0.91 HTT (0.72) HTTABCC3ABCC4ACHEPTGS1
SCHEMBL4427322 0.90 HTT (0.73) HTTABCC3ABCC4ACHEPTGS1
SCHEMBL6848603 0.90 HTT (0.74) HTTABCC3ABCC4ACHEPTGS1
SCHEMBL6848262 0.89 HTT (0.73) HTTABCC3ABCC4ACHEPTGS1
SCHEMBL8814295 0.88 HTT (0.70) HTTABCC3ABCC4ACHEPTGS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1480984-B9 HEXACYCLIC COMPOUNDS CHUGAI PHARMACEUTICAL CO LTD (JP) 2009-03-11 EP disclosed
EP-1480984-B1 CONDENSED CAMPTOTHECINS AS ANTITUMOR AGENTS CHUGAI PHARMACEUTICAL CO LTD (JP) 2008-06-11 EP disclosed
CN-100338066-C Hexacyclic compounds CHUGAI PHARMACEUTICAL CO LTD (JP) 2007-09-19 CN disclosed
CN-1911921-A Method for identification of tumor targeting enzymes CHUGAI PHARMACEUTICAL CO LTD (JP) 2007-02-14 CN disclosed
US-7109195-B2 Hexacyclic compounds and their therapeutic use CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2006-09-19 US disclosed
CN-1617874-A Hexacyclic compounds CHUGAI PHARMACEUTICAL CO LTD (JP) 2005-05-18 CN disclosed
CN-1615131-A Method for identifying tumor targeting enzyme CHUGAI PHARMACEUTICAL CO LTD (JP) 2005-05-11 CN disclosed
US-20050059679-A1 Novel hexacyclic compounds CHUGAI SEIYAKU KABUSHIKI KAISHA 2005-03-17 US disclosed
EP-1492523-A2 METHOD FOR IDENTIFICATION OF TUMOR TARGETING ENZYMES CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2005-01-05 EP disclosed
EP-1480984-A2 CONDENSED CAMPTOTHECINS AS ANTITUMOR AGENTS CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2004-12-01 EP disclosed
US-6825194-B2 AN 11,12-(-N=C(=O,S OR NH)-NH-)CAMPTOTHECIN DERIVATIVE OR AN 11,12-(-N=CH-NH-)CAMPTOTHEDIN DERIVATIVE; ANTICARCINOGENIC, -TUMOR AND -PROLIFERATIVE AGENTS CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2004-11-30 US disclosed
US-20030144304-A1 Novel hexacyclic compounds CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2003-07-31 US disclosed
US-20030138864-A1 Method for identifying an enzyme to design anti-cancer compounds CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2003-07-24 US disclosed
WO-2003045952-A2 CONDENSED CAMPTOTHECINS AS ANTITUMOR AGENTS CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2003-06-05 WO disclosed
WO-2003043631-A2 METHOD FOR IDENTIFICATION OF TUMOR TARGETING ENZYMES CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2003-05-30 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 (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-20050059679-A1 Novel hexacyclic compounds CYP11B1, CYP11B2, CYP4A11 HTT 4042/4885ABCC3 952/4885ABCC4 746/4885
US-20030138864-A1 Method for identifying an enzyme to design anti-cancer compounds RNASE1, GUSB, DPEP1 HTT 4648/4885ABCC3 1848/4885ABCC4 2193/4885
US-20030144304-A1 Novel hexacyclic compounds CYP11B1, CYP11B2, CYP51A1 HTT 4198/4885ABCC3 748/4885ABCC4 607/4885

“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.