SCHEMBL536046

SCHEMBL536046

O=[N+]([O-])c1cc(Cl)ccc1CC[CH]CCCO

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACLY P53396 1/20 0.42
MAPK1 P28482 3/20 0.41
TSHR P16473 1/20 0.41
VCAM1 P19320 1/20 0.40
CYP1A2 P05177 2/20 0.39
CYP3A4 P08684 2/20 0.39
HPGD P15428 2/20 0.39
CYP2C19 P33261 2/20 0.39
NPC1 O15118 2/20 0.38
RAB9A P51151 2/20 0.38
L3MBTL1 Q9Y468 3/20 0.38
ALDH1A1 P00352 2/20 0.38
KDM4E B2RXH2 1/20 0.38
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
PDE7A Q13946 1/20 0.37
PDE7B Q9NP56 1/20 0.37
NPSR1 Q6W5P4 1/20 0.36
MAPT P10636 2/20 0.36
LMNA P02545 1/20 0.36

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
SCHEMBL358223 0.84 ACLY (0.52) ACLYMAPK1TSHRVCAM1CYP1A2
SCHEMBL29836060 0.82 MAPK1 (0.52) ACLYMAPK1TSHRVCAM1CYP1A2
SCHEMBL535457 0.82 MAPK1 (0.52) ACLYMAPK1TSHRVCAM1CYP1A2
Ammonia Solution, Strong SCHEMBL28325235 0.81 MAPK1 (0.50) ACLYMAPK1TSHRVCAM1CYP1A2
SCHEMBL67536 0.77 MAPK1 (0.53) ACLYMAPK1TSHRVCAM1CYP1A2
SCHEMBL67686 0.75 ALDH1A1 (0.58) ACLYMAPK1TSHRVCAM1CYP1A2
SCHEMBL29139548 0.75 CXCR4 (0.46) ACLYMAPK1TSHRCYP1A2CYP3A4
SCHEMBL535249 0.74 MAPK1 (0.53) ACLYMAPK1TSHRVCAM1CYP1A2
SCHEMBL365653 0.73 USP7 (0.51) ACLYMAPK1TSHRVCAM1L3MBTL1
SCHEMBL5149992 0.72 MAPK1 (0.52) ACLYMAPK1TSHRVCAM1CYP1A2

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 11 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-9273013-B2 Quinazoline derivatives JANSSEN PHARMACEUTICA NV (BE) 2016-03-01 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-7648975-B2 Macrocyclic quinazoline derivatives as antiproliferative agents JANSSEN PHARMACEUTICA N.V. (BE) 2010-01-19 US 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 (4 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 ACLY 1131/4885MAPK1 3902/4885TSHR 496/4885
US-20060247237-A1 Macrocyclic quinazoline derivatives as antiproliferative agents NR1H3, NR1H2, NCOA3 ACLY 862/4885MAPK1 3601/4885TSHR 1295/4885
US-20100105668-A1 Quinazoline derivatives NR1H2, NR1H3, NR3C2 ACLY 1032/4885MAPK1 4038/4885TSHR 433/4885
US-20160207938-A1 QUINAZOLINE DERIVATIVES NR1H2, NR1H3, NR3C2 ACLY 659/4885MAPK1 4018/4885TSHR 362/4885

“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.