SCHEMBL104945

SCHEMBL104945

CC(C)NCC1CCS(=O)(=O)CC1

nearest known ligand 0.40

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
SIGMAR1 Q99720 1/20 0.33
HTR2C P28335 1/20 0.30

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
SCHEMBL18233620 0.88 ALDH1A1 (0.55) KDM4EALDH1A1
SCHEMBL18844862 0.81 SIGMAR1 (0.34) SIGMAR1HTR2C
SCHEMBL104225 0.79
SCHEMBL13884246 0.79 SIGMAR1 (0.45) SIGMAR1HTR2C
SCHEMBL17369631 0.79 SIGMAR1 (0.45) SIGMAR1HTR2C
SCHEMBL18233626 0.79 ALDH1A1 (0.44) KDM4EALDH1A1
SCHEMBL26719233 0.78 ALDH1A1 (0.34) KDM4EALDH1A1HTR2C
SCHEMBL104968 0.77
Hydrochloric Acid SCHEMBL21879609 0.77
SCHEMBL105260 0.77 HTT (0.41) SIGMAR1HTR2C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120059162-A1 FUSED IMIDAZOLE DERIVATIVE HAVING TTK INHIBITORY ACTION ONCOTHERAPY SCIENCE, INC. (JP) 2012-03-08 US disclosed
US-7238692-B2 Medical devices employing triazine compounds and compositions thereof REDDY US THERAPEUTICS, INC. (US) 2007-07-03 US disclosed
US-7169785-B2 Methods and compositions of novel triazine compounds REDDY US THERAPEUTICS, INC. (US) 2007-01-30 US disclosed
US-7169785-B2 Methods and compositions of novel triazine compounds REDDY US THERAPEUTICS, INC. (US) 2007-01-30 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 (1 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-20120059162-A1 FUSED IMIDAZOLE DERIVATIVE HAVING TTK INHIBITORY ACTION NR0B1, GRK7, NR5A2 KDM4E 2800/4885ALDH1A1 3128/4885SIGMAR1 690/4885

“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.