SCHEMBL9680658

SCHEMBL9680658

C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(C=C(C#N)C(=O)O)cc1

nearest known ligand 0.59

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.59
APEX1 P27695 1/20 0.59
HTT P42858 1/20 0.59
TDP1 Q9NUW8 1/20 0.59
DNM1 Q05193 2/20 0.48
CISD1 Q9NZ45 1/20 0.46
KDM4E B2RXH2 1/20 0.46
SLC16A3 O15427 1/20 0.46
ALDH1A1 P00352 1/20 0.46
CYP3A4 P08684 1/20 0.46
HPGD P15428 1/20 0.46
SLC16A1 P53985 1/20 0.46
GPR35 Q9HC97 1/20 0.46
EGFR P00533 1/20 0.46

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
SCHEMBL9677768 0.90 TDP1 (0.55) POLBAPEX1HTTTDP1DNM1
SCHEMBL4652663 0.84 HTT (0.59) POLBAPEX1HTTTDP1KDM4E
SCHEMBL4651512 0.84 HTT (0.59) POLBAPEX1HTTTDP1KDM4E
SCHEMBL4653712 0.84 HTT (0.59) POLBAPEX1HTTTDP1KDM4E
SCHEMBL4651600 0.84 HTT (0.59) POLBAPEX1HTTTDP1KDM4E
SCHEMBL4652666 0.84 HTT (0.59) POLBAPEX1HTTTDP1KDM4E
SCHEMBL4653715 0.84 HTT (0.59) POLBAPEX1HTTTDP1KDM4E
SCHEMBL23572562 0.83 PTGES (0.55) CISD1KDM4ESLC16A3ALDH1A1CYP3A4
SCHEMBL9360606 0.83 PTGES (0.55) CISD1KDM4ESLC16A3ALDH1A1CYP3A4
SCHEMBL29918400 0.83 PTGES (0.55) CISD1KDM4ESLC16A3ALDH1A1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5151481-A Thermochromism MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1992-09-29 US disclosed