SCHEMBL3368857

SCHEMBL3368857

CN(C(=O)OC(C)(C)C)c1ccc(C#CCCCO)cc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRP O00591 4/20 0.45
GABRD O14764 4/20 0.45
GABRA1 P14867 4/20 0.45
GABRB1 P18505 4/20 0.45
GABRG2 P18507 4/20 0.45
GABRB3 P28472 4/20 0.45
GABRA5 P31644 4/20 0.45
GABRA3 P34903 4/20 0.45
GABRA2 P47869 4/20 0.45
GABRB2 P47870 4/20 0.45
GABRA4 P48169 4/20 0.45
GABRE P78334 4/20 0.45
GABRA6 Q16445 4/20 0.45
GABRG1 Q8N1C3 4/20 0.45
GABRG3 Q99928 4/20 0.45
GABRQ Q9UN88 4/20 0.45
PAX8 Q06710 1/20 0.40
PTPN11 Q06124 1/20 0.38
CHRNB2 P17787 1/20 0.38
CHRNB4 P30926 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
SCHEMBL3365364 0.89 PAX8 (0.39) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL3365407 0.87 PAX8 (0.43) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL3363458 0.83 CHRNB2 (0.36) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL3363541 0.83 PAX8 (0.42) PAX8PTPN11CHRNB2CHRNB4CHRNA3
SCHEMBL1310372 0.79 GABRP (0.44) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL22032169 0.79 GABRA1 (0.46) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL30830643 0.77 PPARA (0.48) PAX8BRD4CREBBP
SCHEMBL8018111 0.77 PAX8 (0.55) PAX8CHRNB2CHRNB4CHRNA3CHRNA4
SCHEMBL3364676 0.77 PAX8 (0.38) PAX8PTPN11CHRNB2CHRNB4CHRNA3
SCHEMBL483964 0.75 PAX8 (0.46) GABRA1GABRG2GABRB3GABRA5GABRA3

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
EP-1303503-B1 ANILINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2010-01-27 EP disclosed
US-6683201-B2 FOR THERAPY AND PROPHYLAXIS OF HYPERCHOLESTEROLEMIA, HYPERLIPEMIA, ARTERIOSCLEROSIS, VASCULAR DISEASES, MYCOSES, PARASITE INFECTIONS, GALLSTONES, TUMORS AND/OR HYPERPROLIFERATIVE DISORDERS, DIABETES HOFFMANN-LA ROCHE INC. 2004-01-27 US disclosed
EP-1303503-A2 ANILINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-04-23 EP disclosed
US-20020038025-A1 Analine derivatives as OSC inhibitors F.HOFFMANN-LA ROCHE AG (CH) 2002-03-28 US disclosed
WO-2002006189-A2 ANILINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-01-24 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-20020038025-A1 Analine derivatives as OSC inhibitors LSS, CYP51A1, CYP46A1 GABRP 4023/4885GABRD 3865/4885GABRA1 3784/4885

“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.