Sugi Predict

Sugi Predict / Compounds / SCHEMBL535175

SCHEMBL535175

SCHEMBL535175

CC(=O)OCCCCC[CH]c1ccc(Br)cc1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.40
▸ ESR1 P03372 1/20 0.39
▸ KDM4E B2RXH2 2/20 0.34
▸ PTGS2 P35354 2/20 0.34
▸ MAPK1 P28482 3/20 0.34
▸ MAPT P10636 3/20 0.34
▸ TDP1 Q9NUW8 2/20 0.34
▸ L3MBTL1 Q9Y468 2/20 0.34
▸ MEN1 O00255 2/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ SMN1; SMN2 Q16637 2/20 0.34
▸ GAA P10253 1/20 0.34
▸ ERN1 O75460 1/20 0.34
▸ ABCB1 P08183 1/20 0.34
▸ ABCC1 P33527 1/20 0.34
▸ RXFP1 Q9HBX9 1/20 0.34
▸ ATM Q13315 2/20 0.33
▸ PKM P14618 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ POLB P06746 2/20 0.33

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
SCHEMBL6065335 0.81 ALDH1A1 (0.49) ALDH1A1ESR1KDM4EPTGS2MAPK1
SCHEMBL535773 0.81 ALDH1A1 (0.43) ALDH1A1KDM4EPTGS2MAPTSMN1; SMN2
SCHEMBL535154 0.78 ESR1 (0.38) ALDH1A1ESR1KDM4EMAPTTDP1
SCHEMBL1241995 0.75 ALDH1A1 (0.44) ALDH1A1KDM4EMAPK1TDP1MEN1
SCHEMBL27661302 0.71 ALDH1A1 (0.40) ALDH1A1KDM4EMAPK1MAPTTDP1
SCHEMBL27732126 0.71 KDM4E (0.40) ALDH1A1KDM4EMAPK1MAPTTDP1
SCHEMBL10845030 0.69 MAPT (0.44) ALDH1A1ESR1KDM4EMAPTTDP1
SCHEMBL10843205 0.69 MAPT (0.44) ALDH1A1ESR1KDM4EMAPTTDP1
SCHEMBL10848724 0.69 MAPT (0.44) ALDH1A1ESR1KDM4EMAPTTDP1
SCHEMBL10842283 0.69 MAPT (0.44) ALDH1A1ESR1KDM4EMAPTTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160207938-A1 QUINAZOLINE DERIVATIVES JANSSEN PHARMACEUTICA NV (BE) 2016-07-21 — — US disclosed
US-9365517-B2 3-cyano-quinoline derivatives with antiproliferative activity JANSSEN PHARMACEUTICA NV (BE) 2016-06-14 — — US disclosed
US-9273013-B2 Quinazoline derivatives JANSSEN PHARMACEUTICA NV (BE) 2016-03-01 — — US disclosed
US-9040511-B2 3-cyano-quinoline derivatives with antiproliferative activity JANSSEN PHARMACEUTICA NV (BE) 2015-05-26 — — US disclosed
US-20140256948-A1 3-CYANO-QUINOLINE DERIVATIVES WITH ANTIPROLIFERATIVE ACTIVITY JANSSEN PHARMACEUTICA NV (BE) 2014-09-11 — — US disclosed
US-8778920-B2 3-cyano-quinoline derivatives with antiproliferative activity JANSSEN PHARMACEUTICA NV (BE) 2014-07-15 — — US disclosed
US-20130197022-A1 3-CYANO-QUINOLINE DERIVATIVES WITH ANTIPROLIFERATIVE ACTIVITY JANSSEN PHARMACEUTICA N.V. (BE) 2013-08-01 — — US disclosed
US-20130178624-A1 QUINAZOLINE DERIVATIVES JANSSEN PHARMACEUTICA N.V. (BE) 2013-07-11 — — US disclosed
US-8394786-B2 Quinazoline derivatives JANSSEN PHARMACEUTICA N.V. (BE) 2013-03-12 — — US disclosed
EP-1633365-B1 MACROCYCLIC QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS JANSSEN PHARMACEUTICA NV (BE) 2012-02-08 — — EP disclosed
EP-2305687-A1 Quinazoline derivatives Janssen Pharmaceutica NV (BE) 2011-04-06 — — EP disclosed
US-20100105668-A1 Quinazoline derivatives FREYNE EDDY JEAN EDGARD 2010-04-29 — — US disclosed
US-20100069424-A1 3-CYANO-QUINOLINE DERIVATIVES WITH ANTIPROLIFERATIVE ACTIVITY FREYNE EDDY JEAN EDGARD 2010-03-18 — — US disclosed
US-7648975-B2 Macrocyclic quinazoline derivatives as antiproliferative agents JANSSEN PHARMACEUTICA N.V. (BE) 2010-01-19 — — US disclosed
EP-1696914-B1 3-CYANO-QUINOLINE DERIVATIVES WITH ANTIPROLIFERATIVE ACTIVITY JANSSEN PHARMACEUTICA NV (BE) 2009-10-28 — — EP disclosed
US-20060247237-A1 Macrocyclic quinazoline derivatives as antiproliferative agents JANSSEN PHARMACEUTICA N.V. (BE) 2006-11-02 — — US disclosed
EP-1633365-A1 MACROCYCLIC QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS JANSSEN PHARMACEUTICA N.V. (BE) 2006-03-15 — — EP disclosed
WO-2004105765-A1 MACROCYCLIC QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS JANSSEN PHARMACEUTICA N.V. (BE) 2004-12-09 — — 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-20130178624-A1 QUINAZOLINE DERIVATIVES NR1H2, NR1H3, NR3C2 ALDH1A1 2807/4885ESR1 99/4885KDM4E 3453/4885
US-20060247237-A1 Macrocyclic quinazoline derivatives as antiproliferative agents NR1H3, NR1H2, NCOA3 ALDH1A1 2648/4885ESR1 260/4885KDM4E 2513/4885
US-20140256948-A1 3-CYANO-QUINOLINE DERIVATIVES WITH ANTIPROLIFERATIVE ACTIVITY NR1H3, NR1H2, NR1D1 ALDH1A1 2452/4885ESR1 308/4885KDM4E 1995/4885
US-20130197022-A1 3-CYANO-QUINOLINE DERIVATIVES WITH ANTIPROLIFERATIVE ACTIVITY NR1H3, NR1H2, NR1D1 ALDH1A1 2452/4885ESR1 308/4885KDM4E 1995/4885
US-20100105668-A1 Quinazoline derivatives NR1H2, NR1H3, NR3C2 ALDH1A1 2784/4885ESR1 100/4885KDM4E 3623/4885
US-20100069424-A1 3-CYANO-QUINOLINE DERIVATIVES WITH ANTIPROLIFERATIVE ACTIVITY NR1H3, NR1H2, NR1D1 ALDH1A1 2452/4885ESR1 308/4885KDM4E 1995/4885
US-20160207938-A1 QUINAZOLINE DERIVATIVES NR1H2, NR1H3, NR3C2 ALDH1A1 2932/4885ESR1 138/4885KDM4E 3775/4885

“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.