Sugi Predict

Sugi Predict / Compounds / SCHEMBL425317

SCHEMBL425317

SCHEMBL425317

COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 6/20 0.71
▸ SMN1; SMN2 Q16637 3/20 0.70
▸ HTT P42858 3/20 0.69
▸ PAX8 Q06710 2/20 0.69
▸ MAPK1 P28482 1/20 0.69
▸ KMT2A Q03164 2/20 0.68
▸ NPC1 O15118 1/20 0.68
▸ LMNA P02545 5/20 0.66
▸ RAB9A P51151 3/20 0.66
▸ MAPT P10636 2/20 0.65
▸ SLC6A9 P48067 1/20 0.64
▸ SLC6A5 Q9Y345 1/20 0.64
▸ MEN1 O00255 1/20 0.64
▸ CYP1A2 P05177 1/20 0.64
▸ CYP3A4 P08684 1/20 0.64
▸ CYP2C9 P11712 1/20 0.64
▸ NFKB1 P19838 1/20 0.64
▸ CYP2C19 P33261 1/20 0.64
▸ NFKB2 Q00653 1/20 0.64
▸ RELA Q04206 1/20 0.64

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
SCHEMBL13768238 0.88 ALDH1A1 (0.55) ALDH1A1SMN1; SMN2HTTPAX8MAPK1
SCHEMBL15486296 0.87 NPC1 (0.77) ALDH1A1SMN1; SMN2PAX8KMT2ANPC1
SCHEMBL4159162 0.86 ALDH1A1 (0.76) ALDH1A1SMN1; SMN2HTTKMT2ALMNA
SCHEMBL13312222 0.86 SMN1; SMN2 (0.74) ALDH1A1SMN1; SMN2HTTPAX8MAPK1
SCHEMBL17979853 0.85 ALDH1A1 (0.72) ALDH1A1SMN1; SMN2HTTPAX8MAPK1
SCHEMBL1811947 0.84 SMN1; SMN2 (0.76) ALDH1A1SMN1; SMN2HTTPAX8MAPK1
SCHEMBL853688 0.84 ALDH1A1 (0.69) ALDH1A1SMN1; SMN2HTTKMT2ALMNA
SCHEMBL5628031 0.83 ALDH1A1 (0.56) ALDH1A1SMN1; SMN2HTTPAX8MAPK1
SCHEMBL3925764 0.83 SMN1; SMN2 (0.74) ALDH1A1SMN1; SMN2HTTPAX8MAPK1
SCHEMBL17478622 0.83 ALDH1A1 (0.76) ALDH1A1SMN1; SMN2HTTPAX8MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9334282-B2 Macrocyclic indoles as hepatitis C virus inhibitors JANSSEN SCIENCES IRELAND UC (IE) 2016-05-10 — — US disclosed
US-20130267511-A1 Macrocyclic Indoles as Hepatitis C Virus Inhibitors JANSSEN SCIENCES IRELAND UC (IE) 2013-10-10 — — US disclosed
US-8524716-B2 Macrocyclic indoles as hepatitis C virus inhibitors JANSSEN R&D IRELAND (IE) 2013-09-03 — — US disclosed
US-20120020920-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-01-26 — — US disclosed
US-20120020920-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-01-26 — — US disclosed
US-20120020920-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-01-26 — — US disclosed
US-20100273792-A1 MACROCYCLIC INDOLES AS HEPATITIS C VIRUS INHIBITORS TIBOTEC PHARMACEUTICALS LTD. 2010-10-28 — — US disclosed
EP-2238142-A2 MACROCYCLIC INDOLES AS HEPATITIS C VIRUS INHIBITORS Tibotec Pharmaceuticals (IE) 2010-10-13 — — EP disclosed
WO-2009080836-A2 MACROCYCLIC INDOLES AS HEPATITIS C VIRUS INHIBITORS TIBOTEC PHARMACEUTICALS LTD. (IE) 2009-07-02 — — WO disclosed
WO-2009023160-A2 NOVEL INHIBITORS OF BACTERIAL SORTASE ENZYMES AND METHODS OF USING THE SAME THE UAB RESEARCH FOUNDATION (US) 2009-02-19 — — WO disclosed
US-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2009-02-05 — — US disclosed
US-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2009-02-05 — — US disclosed
US-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2009-02-05 — — US disclosed
US-20070179122-A1 Beta-Aminoacid-Derivatives As Factor Xa Inhibitors SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2007-08-02 — — US disclosed
EP-1723164-A1 BETA-AMINOACID-DERIVATIVES AS FACTOR Xa INHIBITORS Sanofi-Aventis Deutschland GmbH (DE) 2006-11-22 — — EP disclosed
EP-1688420-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2006-08-09 — — EP disclosed
WO-2005095440-A1 BETA-AMINOACID-DERIVATIVES AS FACTOR Xa INHIBITORS SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2005-10-13 — — 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 (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-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor GTF3C5, ZC3HAV1, POLI ALDH1A1 596/4885SMN1; SMN2 4383/4885HTT 3457/4885
US-20130267511-A1 Macrocyclic Indoles as Hepatitis C Virus Inhibitors IDO1, HCCS, IDO2 ALDH1A1 802/4885SMN1; SMN2 4309/4885HTT 1593/4885
US-20120020920-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR GTF3C5, ZC3HAV1, POLI ALDH1A1 596/4885SMN1; SMN2 4383/4885HTT 3457/4885
US-20100273792-A1 MACROCYCLIC INDOLES AS HEPATITIS C VIRUS INHIBITORS IDO1, HCCS, IDO2 ALDH1A1 802/4885SMN1; SMN2 4309/4885HTT 1593/4885
US-20070179122-A1 Beta-Aminoacid-Derivatives As Factor Xa Inhibitors F12, F11, F5 ALDH1A1 2861/4885SMN1; SMN2 2857/4885HTT 2903/4885

“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.