SCHEMBL2887696

SCHEMBL2887696

COc1ccc2c(c1)c(C=O)cn2C(C)=O

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 1/20 0.55
ALDH1A1 P00352 4/20 0.54
ERN1 O75460 1/20 0.46
TRIM24 O15164 1/20 0.46
TYR P14679 1/20 0.46
TRIM33 Q9UPN9 1/20 0.46
AKR1C3 P42330 2/20 0.45
AKR1C2 P52895 1/20 0.45
BCHE P06276 6/20 0.45
LMNA P02545 1/20 0.45
CYP1A2 P05177 1/20 0.44
CYP2C19 P33261 1/20 0.44
ACHE P22303 5/20 0.44

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
SCHEMBL15902083 0.89 AKR1C3 (0.57) ALDH1A1ERN1TRIM24TYRTRIM33
SCHEMBL23318559 0.87 ALDH1A1 (0.49) MTNR1AALDH1A1ERN1TRIM24TYR
SCHEMBL29443995 0.83 ALDH1A1 (0.48) ALDH1A1ERN1TRIM24TYRTRIM33
SCHEMBL4376044 0.83 ALDH1A1 (0.48) ALDH1A1ERN1TRIM24TYRTRIM33
SCHEMBL3560128 0.81 MTNR1A (0.59) MTNR1AALDH1A1AKR1C3AKR1C2
SCHEMBL24835061 0.80 LTB4R (0.60) ERN1
SCHEMBL27998896 0.79 MTNR1A (0.57) MTNR1AALDH1A1AKR1C3AKR1C2
SCHEMBL27431558 0.79 ALDH1A1 (0.63) ALDH1A1AKR1C3AKR1C2LMNA
SCHEMBL1093582 0.79 ALDH1A1 (0.77) MTNR1AALDH1A1BCHECYP1A2CYP2C19
SCHEMBL30394848 0.77 MTNR1A (0.55) MTNR1AALDH1A1AKR1C3AKR1C2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8558028-B2 Compound capable of inhibiting 17-beta hydroxysteriod dehydrogenase UNIVERSITY OF BATH OF CLAVERTON DOWN (GB) 2013-10-15 US disclosed
US-8558028-B2 Compound capable of inhibiting 17-beta hydroxysteriod dehydrogenase UNIVERSITY OF BATH OF CLAVERTON DOWN (GB) 2013-10-15 US disclosed
US-8558028-B2 Compound capable of inhibiting 17-beta hydroxysteriod dehydrogenase UNIVERSITY OF BATH OF CLAVERTON DOWN (GB) 2013-10-15 US disclosed
US-20100286204-A1 COMPOUND CAPABLE OF INHIBITING 17-BETA HYDROXYSTERIOD DEHYDROGENASE STERIX LIMITED (GB) 2010-11-11 US disclosed
US-20100286204-A1 COMPOUND CAPABLE OF INHIBITING 17-BETA HYDROXYSTERIOD DEHYDROGENASE STERIX LIMITED (GB) 2010-11-11 US disclosed
US-20100286204-A1 COMPOUND CAPABLE OF INHIBITING 17-BETA HYDROXYSTERIOD DEHYDROGENASE STERIX LIMITED (GB) 2010-11-11 US disclosed
WO-2009066072-A2 COMPOUND STERIX LIMITED (GB) 2009-05-28 WO 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-20100286204-A1 COMPOUND CAPABLE OF INHIBITING 17-BETA HYDROXYSTERIOD DEHYDROGENASE HSD17B13, HSD17B3, HSD3B2 MTNR1A 815/4885ALDH1A1 316/4885ERN1 1855/4885

“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.