SCHEMBL4800561

SCHEMBL4800561

COc1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccccc1/C=C\2

nearest known ligand 0.59

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HSD17B3 P37058 12/20 0.59
PDK1 Q15118 1/20 0.41
PDK2 Q15119 1/20 0.41
PDK3 Q15120 1/20 0.41
PDK4 Q16654 1/20 0.41
NOTUM Q6P988 2/20 0.41
PTPRC P08575 1/20 0.40
PTPN1 P18031 1/20 0.40
EDNRB P24530 1/20 0.40
EDNRA P25101 1/20 0.40
ABCB1 P08183 1/20 0.39
DHODH Q02127 2/20 0.38

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
SCHEMBL4800574 1.00 HSD17B3 (0.59) HSD17B3PDK1PDK2PDK3PDK4
SCHEMBL4798752 0.88 HSD17B3 (0.70) HSD17B3
SCHEMBL4798742 0.88 HSD17B3 (0.70) HSD17B3
SCHEMBL4798281 0.84 HSD17B3 (0.57) HSD17B3NOTUM
SCHEMBL4798274 0.84 HSD17B3 (0.57) HSD17B3NOTUM
SCHEMBL4799575 0.83 HSD17B3 (0.49) HSD17B3NOTUM
SCHEMBL4799564 0.83 HSD17B3 (0.49) HSD17B3NOTUM
SCHEMBL4801032 0.82 HSD17B3 (0.62) HSD17B3NOTUM
SCHEMBL4801014 0.82 HSD17B3 (0.62) HSD17B3NOTUM
SCHEMBL4797937 0.81 HSD17B3 (0.47) HSD17B3NOTUM

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-7417040-B2 Fused tricyclic compounds as inhibitors of 17β-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY (US) 2008-08-26 US disclosed
US-20050250753-A1 Fused tricyclic compounds as inhibitors of 17beta-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY 2005-11-10 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-20050250753-A1 Fused tricyclic compounds as inhibitors of 17beta-hydroxysteroid dehydrogenase 3 HSD17B3, HSD17B11, HSD17B1 HSD17B3 1/4885PDK1 138/4885PDK2 303/4885

“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.