SCHEMBL12522495

SCHEMBL12522495

C[C@@]1(CO)CCC[C@@]2(C)C3=CCC[C@](C)(I)C3CCC12

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NR1H3 Q13133 2/20 0.49
▸ CYP3A4 P08684 2/20 0.44
▸ CYP2C9 P11712 1/20 0.44
▸ TSHR P16473 1/20 0.44
▸ CYP2C19 P33261 1/20 0.44
▸ KARS1 Q15046 1/20 0.41
▸ ALOX15 P16050 2/20 0.40
▸ USP2 O75604 1/20 0.40
▸ MAPT P10636 1/20 0.40
▸ HPGD P15428 1/20 0.40
▸ POLA1 P09884 2/20 0.40
▸ ALDH1A1 P00352 1/20 0.39
▸ LMNA P02545 1/20 0.39
▸ MAPK1 P28482 1/20 0.39
▸ PTGS1 P23219 5/20 0.36
▸ CDC25A P30304 2/20 0.35
▸ CDC25B P30305 2/20 0.35
▸ PTPN1 P18031 1/20 0.34
▸ HSD11B1 P28845 1/20 0.33
▸ HSD11B2 P80365 1/20 0.33

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
SCHEMBL267926 0.81 NR1H3 (0.58) NR1H3CYP3A4CYP2C9TSHRCYP2C19
SCHEMBL14286750 0.81 NR1H3 (0.58) NR1H3CYP3A4CYP2C9TSHRCYP2C19
SCHEMBL12450206 0.81 NR1H3 (0.58) NR1H3CYP3A4CYP2C9TSHRCYP2C19
SCHEMBL280372 0.80 PTGS1 (0.32) NR1H3CYP3A4CYP2C9TSHRCYP2C19
SCHEMBL280289 0.77 KARS1 (0.39) NR1H3CYP3A4KARS1MAPTPTGS1
SCHEMBL12887757 0.77 NR1H3 (0.54) NR1H3CYP3A4CYP2C9TSHRCYP2C19
SCHEMBL280071 0.77 NR1H3 (0.54) NR1H3CYP3A4CYP2C9TSHRCYP2C19
SCHEMBL280149 0.77 NR1H3 (0.31) NR1H3
SCHEMBL280188 0.76 SOD1 (0.47) NR1H3CYP3A4ALOX15USP2MAPT
SCHEMBL280154 0.76 SOD1 (0.47) NR1H3CYP3A4ALOX15USP2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120238634-A1 INTERLEUKIN-1 AND TUMOR NECROSIS FACTOR-ALPHA MODULATORS; SYNTHESES OF SUCH MODULATORS AND METHODS OF USING SUCH MODULATORS NEREUS PHARMACEUTICALS, INC. (US) 2012-09-20 — — 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-20120238634-A1 INTERLEUKIN-1 AND TUMOR NECROSIS FACTOR-ALPHA MODULATORS; SYNTHESES OF SUCH MODULATORS AND METHODS OF USING SUCH MODULATORS IL1A, IL1B, TNF NR1H3 3538/4885CYP3A4 2799/4885CYP2C9 2777/4885

“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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