SCHEMBL990531

SCHEMBL990531

O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)=NCC2)c1ccc2ccccc2c1

nearest known ligand 0.44

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CCR1 P32246 1/20 0.44
HRAS P01112 1/20 0.42
KRAS P01116 1/20 0.42
SLC6A9 P48067 3/20 0.40
CYP3A4 P08684 1/20 0.40
GSR P00390 3/20 0.37
TPSAB1 Q15661 1/20 0.37
HTR7 P34969 3/20 0.36
F2 P00734 2/20 0.36
ALDH1A1 P00352 1/20 0.35

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
SCHEMBL989592 0.93 SLC6A9 (0.42) CCR1HRASKRASSLC6A9CYP3A4
SCHEMBL989583 0.91 CCR1 (0.41) CCR1SLC6A9CYP3A4HTR7F2
SCHEMBL988781 0.89 SLC6A9 (0.41) CCR1HRASKRASSLC6A9CYP3A4
SCHEMBL990093 0.89 MEN1 (0.48) CCR1SLC6A9CYP3A4F2ALDH1A1
SCHEMBL989128 0.88 ALDH1A1 (0.43) CCR1SLC6A9CYP3A4F2ALDH1A1
SCHEMBL990369 0.88 SLC6A2 (0.42) SLC6A9CYP3A4F2
SCHEMBL990394 0.87 SLC6A9 (0.40) CCR1SLC6A9CYP3A4ALDH1A1
SCHEMBL990351 0.86 SLC6A9 (0.43) SLC6A9CYP3A4ALDH1A1
SCHEMBL988985 0.86 SLC6A9 (0.38) SLC6A9CYP3A4F2ALDH1A1
SCHEMBL989820 0.85 KMT2A (0.47) SLC6A9CYP3A4HTR7ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110105502-A1 TETRAHYDROISOQUINOLINES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY Abbott BmbH & Co. KG (DE) 2011-05-05 US disclosed
EP-2271625-A2 TETRAHYDROISOQUINOLINES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY Abbott GmbH & Co. KG (DE) 2011-01-12 EP 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-20110105502-A1 TETRAHYDROISOQUINOLINES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY GOLT1B, SLC10A1, SUGT1 CCR1 2958/4885HRAS 1499/4885KRAS 638/4885

“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.