SCHEMBL8577369

SCHEMBL8577369

O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN2CCOCC2)CCN(CC(=O)O)CC1

nearest known ligand 0.69

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 3/20 0.69
USP2 O75604 1/20 0.68
ALDH1A1 P00352 2/20 0.50
PLK1 P53350 1/20 0.49
KDM4E B2RXH2 3/20 0.48
TSHR P16473 2/20 0.47
ALOX15 P16050 2/20 0.47
POLB P06746 2/20 0.47
GLA P06280 1/20 0.46
ATM Q13315 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.44
L3MBTL1 Q9Y468 1/20 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
SCHEMBL9643851 0.89 MEN1 (0.50) HSD17B10USP2PLK1ATML3MBTL1
SCHEMBL24368139 0.87 HSD17B10 (0.91) HSD17B10USP2ALDH1A1KDM4ETSHR
SCHEMBL936468 0.87 HSD17B10 (0.91) HSD17B10USP2ALDH1A1KDM4ETSHR
SCHEMBL10567786 0.85 HSD17B10 (0.87) HSD17B10USP2ALDH1A1KDM4ETSHR
SCHEMBL3873222 0.84 HSD17B10 (0.95) HSD17B10USP2ALDH1A1KDM4ETSHR
SCHEMBL20564592 0.84 HSD17B10 (0.95) HSD17B10USP2ALDH1A1KDM4ETSHR
SCHEMBL9193218 0.84 HSD17B10 (0.95) HSD17B10USP2ALDH1A1KDM4ETSHR
SCHEMBL15935 0.84 HSD17B10 (0.95) HSD17B10USP2ALDH1A1KDM4ETSHR
SCHEMBL26270866 0.84 HSD17B10 (0.67) HSD17B10USP2ALDH1A1KDM4ETSHR
Hydrochloric Acid SCHEMBL1128463 0.82 HSD17B10 (0.91) HSD17B10USP2ALDH1A1KDM4ETSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-1998048844-A2 ION PARIS, METHOD FOR THE PRODUCTION AND USE THEREOF AS CONTRAST AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 1998-11-05 WO claimed
WO-1998048844-A2 ION PARIS, METHOD FOR THE PRODUCTION AND USE THEREOF AS CONTRAST AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 1998-11-05 WO disclosed
WO-1998013338-A1 ION PAIRS, PROCESS FOR PRODUCING THE SAME AND THEIR USE AS CONTRAST AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 1998-04-02 WO disclosed