Bergapten

Bergapten

SCHEMBL17008955

COC(=O)C(N)CC(C)=O.COc1c2ccoc2cc2oc(=O)ccc12

nearest known ligand 0.66

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.66
ALDH1A1 P00352 4/20 0.66
CYP1B1 Q16678 2/20 0.66
CYP1A1 P04798 2/20 0.66
CYP2D6 P10635 2/20 0.66
CYP2C19 P33261 2/20 0.66
CYP1A2 P05177 1/20 0.66
PGR P06401 1/20 0.66
CYP3A4 P08684 1/20 0.66
ADORA3 P0DMS8 1/20 0.66
CYP2A6 P11509 1/20 0.66
CYP2C9 P11712 1/20 0.66
KCNA2 P16389 1/20 0.66
TSHR P16473 1/20 0.66
MAOA P21397 1/20 0.66
HSD17B10 Q99714 1/20 0.66
LMNA P02545 2/20 0.53
ACHE P22303 1/20 0.53
KCNA3 P22001 8/20 0.51
KCNA5 P22460 4/20 0.51

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
Bergapten SCHEMBL4731782 0.81 ALDH1A1 (1.00) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6
Bergapten SCHEMBL29529284 0.81 ALDH1A1 (1.00) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6
Bergapten SCHEMBL50066 0.81 ALDH1A1 (1.00) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6
SCHEMBL4265248 0.78 ALDH1A1 (0.64) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6
SCHEMBL4269808 0.74 ALDH1A1 (0.65) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6
Isopimpinellin SCHEMBL29787210 0.73 CYP3A4 (0.82) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6
SCHEMBL27293969 0.72 KCNA3 (0.65) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6
Bergapten SCHEMBL15534211 0.71 ALDH1A1 (0.82) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6
SCHEMBL29938574 0.71 ALDH1A1 (0.62) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6
SCHEMBL9122678 0.70 ALDH1A1 (0.71) KDM4EALDH1A1CYP1B1CYP1A1CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170176416-A1 METHODS FOR THE DETERMINATION OF COMPOUNDS OR COMPOSITIONS FOR THE TREATMENT OF LIPOFUSCIN RELATED DISEASES AND COMPOUNDS OR COMPOSITIONS KATAIRO GMBH (DE) 2017-06-22 US claimed
EP-3105586-A1 METHODS FOR THE DETERMINATION OF COMPOUNDS OR COMPOSITIONS FOR THE TREATMENT OF LIPOFUSCIN RELATED DISEASES AND COMPOUNDS OR COMPOSITIONS Katairo GmbH (DE) 2016-12-21 EP claimed
WO-2015121441-A1 METHODS FOR THE DETERMINATION OF COMPOUNDS OR COMPOSITIONS FOR THE TREATMENT OF LIPOFUSCIN RELATED DISEASES AND COMPOUNDS OR COMPOSITIONS KATAIRO GMBH (DE) 2015-08-20 WO claimed
EP-3105586-B1 METHODS FOR THE DETERMINATION OF COMPOUNDS OR COMPOSITIONS FOR THE TREATMENT OF LIPOFUSCIN RELATED DISEASES AND COMPOUNDS OR COMPOSITIONS KATAIRO GMBH (DE) 2021-08-04 EP disclosed
EP-3855181-A1 COMPOUNDS FOR THE TREATMENT OF LIPOFUSCIN RELATED DISEASES Katairo GmbH (DE) 2021-07-28 EP disclosed
US-20170176416-A1 METHODS FOR THE DETERMINATION OF COMPOUNDS OR COMPOSITIONS FOR THE TREATMENT OF LIPOFUSCIN RELATED DISEASES AND COMPOUNDS OR COMPOSITIONS KATAIRO GMBH (DE) 2017-06-22 US disclosed
EP-3105586-A1 METHODS FOR THE DETERMINATION OF COMPOUNDS OR COMPOSITIONS FOR THE TREATMENT OF LIPOFUSCIN RELATED DISEASES AND COMPOUNDS OR COMPOSITIONS Katairo GmbH (DE) 2016-12-21 EP disclosed
WO-2015121441-A1 METHODS FOR THE DETERMINATION OF COMPOUNDS OR COMPOSITIONS FOR THE TREATMENT OF LIPOFUSCIN RELATED DISEASES AND COMPOUNDS OR COMPOSITIONS KATAIRO GMBH (DE) 2015-08-20 WO disclosed