SCHEMBL10444559

SCHEMBL10444559

[C-]#[N+]c1ccc2c(c1)CSc1ccccc1C2C(C)C

nearest known ligand 0.36

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.36
MAPT P10636 1/20 0.36
HPGD P15428 1/20 0.36
ALOX12 P18054 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
GAA P10253 1/20 0.35
POLB P06746 1/20 0.32
HTR2A P28223 1/20 0.31

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
SCHEMBL10444723 0.81 NOTUM (0.32)
SCHEMBL10444718 0.81
SCHEMBL10444499 0.81 MAPT (0.39) ALDH1A1MAPTHPGDALOX12TDP1
SCHEMBL10188321 0.80 ALDH1A1 (0.51) ALDH1A1MAPTHPGDALOX12TDP1
SCHEMBL10443992 0.80 ALDH1A1 (0.38) ALDH1A1MAPTHPGDALOX12TDP1
SCHEMBL22508372 0.80 ALDH1A1 (0.38) ALDH1A1MAPTHPGDALOX12TDP1
SCHEMBL10444568 0.80 MAPT (0.38) ALDH1A1MAPTHPGDALOX12TDP1
SCHEMBL20101895 0.80 ALDH1A1 (0.38) ALDH1A1MAPTHPGDALOX12TDP1
SCHEMBL10443963 0.77 ALDH1A1 (0.33) ALDH1A1MAPTHPGDALOX12TDP1
SCHEMBL10446740 0.77 DRD2 (0.37) ALDH1A1MAPTHPGDALOX12TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9758515-B2 Substituted polycyclic carbamoyl pyridone derivative prodrug SHIONOGI & CO., LTD. (JP) 2017-09-12 US disclosed
US-20160368921-A1 SUBSTITUTED POLYCYCLIC CARBAMOLYPYRIDONE DERIVATIVE SHIONOGI & CO (JP) 2016-12-22 US disclosed
US-9469638-B2 Substituted polycyclic carbamoylpyridone derivative SHIONOGI & CO., LTD. (JP) 2016-10-18 US disclosed
US-20150111854-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG SHIONOGI & CO (JP) 2015-04-23 US disclosed
US-8987441-B2 Substituted polycyclic carbamoyl pyridone derivative prodrug SHIONOGI & CO., LTD. (JP) 2015-03-24 US disclosed
US-20150065485-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE SHIONOGI & CO (JP) 2015-03-05 US disclosed
US-8927710-B2 Substituted polycyclic carbamoylpyridone derivative SHIONOGI & CO., LTD. (JP) 2015-01-06 US disclosed
US-20120184734-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE SHIONOGI & CO., LTD. (JP) 2012-07-19 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-20150111854-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG PREP, UNG, DPP4 ALDH1A1 1564/4885MAPT 4568/4885HPGD 681/4885
US-20160368921-A1 SUBSTITUTED POLYCYCLIC CARBAMOLYPYRIDONE DERIVATIVE CNBP, ZC3HAV1, DPP4 ALDH1A1 1937/4885MAPT 4224/4885HPGD 1768/4885
US-20150065485-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE CNBP, ZC3HAV1, DPP4 ALDH1A1 1813/4885MAPT 4280/4885HPGD 1534/4885
US-20120184734-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE CNBP, ZC3HAV1, DPP4 ALDH1A1 1813/4885MAPT 4280/4885HPGD 1534/4885

“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.