SCHEMBL3039617

SCHEMBL3039617

O=C(NCC1CCNCC1)c1cc[c]cc1

nearest known ligand 0.54

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SMYD3 Q9H7B4 3/20 0.53
CHRM1 P11229 9/20 0.47
MLYCD O95822 1/20 0.46
HDAC6 Q9UBN7 1/20 0.46
EP300 Q09472 2/20 0.46
NAMPT P43490 1/20 0.46
CHRM2 P08172 2/20 0.45
CHRM4 P08173 2/20 0.45
CHRM3 P20309 2/20 0.45
CA2 P00918 1/20 0.45
CHRM5 P08912 1/20 0.44
ALOX15 P16050 1/20 0.44
TSHR P16473 1/20 0.44

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
SCHEMBL27627004 0.89 MAPK14 (0.52) MLYCDHDAC6NAMPTCA2
SCHEMBL7974335 0.85 ITGB3 (0.60) CHRM1CHRM4
SCHEMBL3330915 0.84 SMN1; SMN2 (0.56) SMYD3CHRM1HDAC6NAMPTCHRM2
SCHEMBL3192308 0.84 HDAC6 (0.62) MLYCDHDAC6NAMPTCA2
SCHEMBL5365652 0.83 SMYD3 (0.57) SMYD3CHRM1MLYCDHDAC6EP300
SCHEMBL11248353 0.82 MMP13 (0.63) SMYD3CHRM1MLYCDHDAC6EP300
SCHEMBL20615737 0.82 CHRM1 (0.58) SMYD3CHRM1CHRM2CHRM4CHRM3
SCHEMBL14797370 0.82 NAMPT (0.53) MLYCDHDAC6NAMPTCA2
SCHEMBL3035306 0.82 SMYD3 (0.56) SMYD3MLYCDHDAC6NAMPTCA2
SCHEMBL15662741 0.79 EP300 (0.64) SMYD3MLYCDHDAC6EP300

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2150539-B1 PYRIDAZINONE DERIVATIVES MERCK PATENT GMBH (DE) 2013-12-18 EP disclosed
US-8367668-B2 Pyridazinone derivatives MERCK Patent Gesellschaft mit beschränkter Haftung (DE) 2013-02-05 US disclosed
US-20100216791-A1 PYRIDINYLQUINAZOLINAMINE DERIVATIVES AND THEIR USE AS B-RAF INHIBITORS ASTRAZENECA (SE) 2010-08-26 US disclosed
US-20100179148-A1 PYRIDAZINONE DERIVATIVES MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2010-07-15 US disclosed
EP-2150539-A1 PYRIDAZINONE DERIVATIVES Merck Patent GmbH (DE) 2010-02-10 EP disclosed
WO-2008145243-A1 PYRIDAZINONE DERIVATIVES MERCK PATENT GMBH (DE) 2008-12-04 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 (2 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-20100179148-A1 PYRIDAZINONE DERIVATIVES MET, ERBB2, RET SMYD3 4060/4885CHRM1 869/4885MLYCD 1119/4885
US-20100216791-A1 PYRIDINYLQUINAZOLINAMINE DERIVATIVES AND THEIR USE AS B-RAF INHIBITORS BRAF, RAF1, ARAF SMYD3 3538/4885CHRM1 4055/4885MLYCD 2946/4885

“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.