SCHEMBL535177

SCHEMBL535177

CC(=O)OCCCC[CH]Cc1ccc(Cl)cc1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.40
TDP1 Q9NUW8 2/20 0.40
MAPT P10636 5/20 0.39
PLA2G1B P04054 1/20 0.39
ATG4B Q9Y4P1 1/20 0.39
PKM P14618 1/20 0.39
LMNA P02545 3/20 0.38
ESR1 P03372 1/20 0.38
PDE7A Q13946 1/20 0.38
ACLY P53396 1/20 0.37
NR2F2 P24468 1/20 0.37
MAPK1 P28482 1/20 0.37
HTT P42858 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
THRB P10828 1/20 0.37
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
HPGD P15428 3/20 0.36
NPSR1 Q6W5P4 2/20 0.36
MITF O75030 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
SCHEMBL535185 0.82 SIRT2 (0.39) ALDH1A1TDP1PKMSMN1; SMN2HPGD
SCHEMBL27627585 0.78 PKM (0.46) ALDH1A1MAPTPLA2G1BATG4BPKM
SCHEMBL27654709 0.77 S1PR4 (0.55) ALDH1A1MAPTLMNAMAPK1HTT
SCHEMBL27598755 0.74 MAPT (0.45) ALDH1A1TDP1MAPTPLA2G1BATG4B
SCHEMBL27489082 0.73 KMT2A (0.46) ALDH1A1MAPTPLA2G1BATG4BPKM
SCHEMBL27654744 0.72 S1PR4 (0.61) ALDH1A1MAPTLMNAPDE7AMAPK1
SCHEMBL27896306 0.72 MAPK1 (0.49) ALDH1A1TDP1MAPTLMNAPDE7A
SCHEMBL7397942 0.71 VCAM1 (0.50) ALDH1A1TDP1MAPTPKMLMNA
SCHEMBL3014357 0.70 NPC1 (0.51) ALDH1A1TDP1MAPTPKMLMNA
SCHEMBL536046 0.70 ACLY (0.42) ALDH1A1TDP1MAPTLMNAPDE7A

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 9 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

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 ALDH1A1 2807/4885TDP1 4807/4885MAPT 4795/4885
US-20060247237-A1 Macrocyclic quinazoline derivatives as antiproliferative agents NR1H3, NR1H2, NCOA3 ALDH1A1 2648/4885TDP1 4789/4885MAPT 4756/4885
US-20100105668-A1 Quinazoline derivatives NR1H2, NR1H3, NR3C2 ALDH1A1 2784/4885TDP1 4805/4885MAPT 4779/4885
US-20160207938-A1 QUINAZOLINE DERIVATIVES NR1H2, NR1H3, NR3C2 ALDH1A1 2932/4885TDP1 4802/4885MAPT 4519/4885

“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.