SCHEMBL15084367

SCHEMBL15084367

C[C@@H]1CCCN(Cc2nccs2)C1

nearest known ligand 0.52

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ LMNA P02545 2/20 0.52
▸ TSHR P16473 5/20 0.47
▸ ALDH1A1 P00352 4/20 0.47
▸ CYP2C9 P11712 3/20 0.47
▸ CYP2D6 P10635 6/20 0.45
▸ CYP3A4 P08684 6/20 0.45
▸ CYP2C19 P33261 4/20 0.45
▸ ALOX15 P16050 2/20 0.45
▸ CYP1A2 P05177 2/20 0.43
▸ KDM4E B2RXH2 2/20 0.43
▸ MAPK1 P28482 2/20 0.42
▸ PDE8B O95263 1/20 0.40

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
SCHEMBL19381825 1.00 LMNA (0.52) LMNATSHRALDH1A1CYP2C9CYP2D6
SCHEMBL15081949 0.82 TSHR (0.44) TSHRALDH1A1CYP2C9CYP2D6CYP3A4
SCHEMBL19368232 0.82 TSHR (0.44) TSHRALDH1A1CYP2C9CYP2D6CYP3A4
SCHEMBL14375259 0.81 ALOX15 (0.52) TSHRALDH1A1CYP2C9CYP2D6CYP3A4
SCHEMBL4487346 0.79 ALOX15 (0.59) TSHRALDH1A1CYP2C9CYP2D6CYP3A4
SCHEMBL807362 0.77 ALOX15 (0.58) TSHRALDH1A1CYP2C9CYP2D6CYP3A4
SCHEMBL28290484 0.77 ALOX15 (0.51) TSHRALDH1A1CYP2C9CYP2D6CYP3A4
SCHEMBL18709319 0.76 ALOX15 (0.47) TSHRALDH1A1CYP2C9CYP2D6CYP3A4
SCHEMBL28135479 0.76 HRH3 (0.44) TSHRALDH1A1CYP2C9ALOX15KDM4E
SCHEMBL21579027 0.75 LMNA (0.48) LMNATSHRALDH1A1CYP3A4CYP2C19

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-9242981-B2 Fused pyrazole derivatives as novel ERK inhibitors MERCK SHARP & DOHME CORP. (US) 2016-01-26 — — US disclosed
US-20130172341-A1 FUSED PYRAZOLE DERIVATIVES AS NOVEL ERK INHIBITORS MERCK SHARP & DOHME LLC 2013-07-04 — — 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-20130172341-A1 FUSED PYRAZOLE DERIVATIVES AS NOVEL ERK INHIBITORS MAPK1, MAPK3, MAP3K1 LMNA 4751/4885TSHR 2368/4885ALDH1A1 781/4885

“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.

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