SCHEMBL4054545

SCHEMBL4054545

CC(=O)N1Cc2cc(C#N)ccc2/C=C\c2ccccc21

nearest known ligand 0.53

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HSD17B3 P37058 15/20 0.53
P2RX1 P51575 1/20 0.40
P2RX3 P56373 1/20 0.40
P2RX4 Q99571 1/20 0.40
P2RX7 Q99572 1/20 0.40
NOTUM Q6P988 3/20 0.39
TNF P01375 1/20 0.38
NOD2 Q9HC29 1/20 0.38
NOD1 Q9Y239 1/20 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
SCHEMBL4054547 1.00 HSD17B3 (0.53) HSD17B3P2RX1P2RX3P2RX4P2RX7
SCHEMBL4050855 0.90 HSD17B3 (0.53) HSD17B3P2RX1P2RX3P2RX4P2RX7
SCHEMBL4050858 0.90 HSD17B3 (0.53) HSD17B3P2RX1P2RX3P2RX4P2RX7
SCHEMBL4798382 0.80 HSD17B3 (0.71) HSD17B3P2RX1P2RX3P2RX4P2RX7
SCHEMBL4798373 0.80 HSD17B3 (0.71) HSD17B3P2RX1P2RX3P2RX4P2RX7
SCHEMBL4801032 0.79 HSD17B3 (0.62) HSD17B3NOTUM
SCHEMBL4801014 0.79 HSD17B3 (0.62) HSD17B3NOTUM
SCHEMBL4798274 0.74 HSD17B3 (0.57) HSD17B3NOTUM
SCHEMBL4798281 0.74 HSD17B3 (0.57) HSD17B3NOTUM
SCHEMBL4796246 0.74 HSD17B3 (0.59) HSD17B3P2RX4NOTUM

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
EP-1720613-A4 FUSED TRICYCLIC COMPOUNDS AS INHIBITORS OF 17BETA-HYDROXYSTEROID DEHYDROGERNASE 3 BRISTOL MYERS SQUIBB CO (US) 2009-05-06 EP disclosed
US-7417040-B2 Fused tricyclic compounds as inhibitors of 17β-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY (US) 2008-08-26 US disclosed
US-7417040-B2 Fused tricyclic compounds as inhibitors of 17β-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY (US) 2008-08-26 US disclosed
US-7417040-B2 Fused tricyclic compounds as inhibitors of 17β-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY (US) 2008-08-26 US disclosed
EP-1720613-A2 FUSED TRICYCLIC COMPOUNDS AS INHIBITORS OF 17BETA-HYDROXYSTEROID DEHYDROGERNASE 3 Bristol-Myers Squibb Company (US) 2006-11-15 EP disclosed
US-20050250753-A1 Fused tricyclic compounds as inhibitors of 17beta-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY 2005-11-10 US disclosed
WO-2005084296-A2 FUSED TRICYCLIC COMPOUNDS AS INHIBITORS OF 17BETA-HYDROXYSTEROID DEHYDROGERNASE 3 BRISTOL-MYERS SQUIBB COMPANY (US) 2005-09-15 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-20050250753-A1 Fused tricyclic compounds as inhibitors of 17beta-hydroxysteroid dehydrogenase 3 HSD17B3, HSD17B11, HSD17B1 HSD17B3 1/4885P2RX1 4877/4885P2RX3 4823/4885

“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.