SCHEMBL3580678

SCHEMBL3580678

CCc1cccc2c1ccc1c3occ(C)c3c(=O)oc21

nearest known ligand 0.59

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CES1 P23141 2/20 0.59
BCHE P06276 1/20 0.44
ACHE P22303 1/20 0.44
ESR2 Q92731 9/20 0.43
KDM4E B2RXH2 3/20 0.41
ALDH1A1 P00352 3/20 0.41
HSD17B10 Q99714 2/20 0.41
POLB P06746 1/20 0.41
ELANE P08246 2/20 0.40
ESR1 P03372 6/20 0.39
HPGD P15428 2/20 0.36
ALDH2 P05091 1/20 0.35
GLA P06280 1/20 0.34
STING1 Q86WV6 1/20 0.34
IKBKB O14920 1/20 0.34
MAPT P10636 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
LMNA P02545 1/20 0.34

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
SCHEMBL12115014 0.86 CES1 (0.78) CES1BCHEACHEESR2HSD17B10
SCHEMBL31237486 0.86 CES1 (0.78) CES1BCHEACHEESR2HSD17B10
SCHEMBL3584746 0.79 CES1 (0.59) CES1BCHEACHEESR2KDM4E
SCHEMBL3584662 0.77 CES1 (0.53) CES1BCHEACHEESR2KDM4E
SCHEMBL3585905 0.76 ALDH1A1 (0.38) ESR2KDM4EALDH1A1POLBELANE
SCHEMBL3585460 0.72 CES1 (0.51) CES1BCHEACHEESR2KDM4E
SCHEMBL3584503 0.69 CES1 (0.78) CES1BCHEACHEESR2HSD17B10
SCHEMBL13286304 0.68 CES1 (0.49) CES1BCHEACHEESR2KDM4E
SCHEMBL22655413 0.67 CES1 (0.82) CES1BCHEACHEKDM4EALDH1A1
SCHEMBL3585887 0.66 MET (0.53) KDM4EALDH1A1POLBMAPTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7795299-B2 Neo-tanshinlactone and analogs as potent and selective anti-breast cancer agents THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 2010-09-14 US disclosed
WO-2010080414-A2 SUBSTITUTED FNO (2-[FURAN-2-YL] NAPHTHALEN-1-OL) DERIVATIVES AS ANTI-CANCER AGENTS THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 2010-07-15 WO disclosed
US-20090118356-A1 NEO-TANSHINLACTONE AND ANALOGS AS POTENT AND SELECTIVE ANTI-BREAST CANCER AGENTS NORTH CAROLINA STATE UNIVERSITY (US) 2009-05-07 US disclosed
US-7495026-B2 Neo-tanshinlactone and analogs as potent and selective anti-breast cancer agents THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 2009-02-24 US disclosed
US-20050250751-A1 Neo-tanshinlactone and analogs as potent and selective anti-breast cancer agents NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 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 (2 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-20090118356-A1 NEO-TANSHINLACTONE AND ANALOGS AS POTENT AND SELECTIVE ANTI-BREAST CANCER AGENTS BRCA1, CYP19A1, HUNK CES1 2230/4885BCHE 2796/4885ACHE 4457/4885
US-20050250751-A1 Neo-tanshinlactone and analogs as potent and selective anti-breast cancer agents BRCA1, CYP19A1, CYP51A1 CES1 1629/4885BCHE 2213/4885ACHE 4387/4885

“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.