SCHEMBL6545507

SCHEMBL6545507

CC(C)(C)c1ccc(C(C#N)C(=O)c2ccncc2)cc1

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 2/20 0.50
ESR2 Q92731 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
ALDH1A1 P00352 1/20 0.42
TSHR P16473 1/20 0.42
KIF11 P52732 1/20 0.41
RAPGEF3 O95398 9/20 0.41
RAPGEF4 Q8WZA2 7/20 0.41
KDM4E B2RXH2 1/20 0.37
LMNA P02545 1/20 0.37
POLB P06746 1/20 0.37
MAPT P10636 1/20 0.37
HPGD P15428 1/20 0.37
MAPK1 P28482 1/20 0.37
NR1H4 Q96RI1 1/20 0.37
TRPV1 Q8NER1 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36

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
SCHEMBL4461300 0.81 L3MBTL1 (0.50) HSD17B10ESR2L3MBTL1ALDH1A1KDM4E
SCHEMBL15022277 0.81 LMNA (0.50) HSD17B10ESR2L3MBTL1ALDH1A1KDM4E
SCHEMBL838079 0.80 L3MBTL1 (0.52) HSD17B10ESR2L3MBTL1ALDH1A1TSHR
SCHEMBL6619666 0.78 ALDH1A1 (0.44) HSD17B10ALDH1A1TSHRKIF11KDM4E
SCHEMBL14519387 0.77 L3MBTL1 (0.49) HSD17B10ESR2L3MBTL1ALDH1A1KDM4E
SCHEMBL27792575 0.77 NR1H4 (0.44) HSD17B10ALDH1A1TSHRKIF11RAPGEF3
Bromide SCHEMBL6545831 0.77 ALDH1A1 (0.43) HSD17B10ALDH1A1TSHRKIF11KDM4E
SCHEMBL6176444 0.75 LTA4H (0.50) HSD17B10ESR2L3MBTL1ALDH1A1KDM4E
SCHEMBL5256232 0.75 L3MBTL1 (0.47) HSD17B10ESR2L3MBTL1ALDH1A1TSHR
SCHEMBL8836254 0.74 HSD17B10 (0.47) HSD17B10ESR2L3MBTL1ALDH1A1TSHR

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-1027050-B1 1,3-THIAZOLES AS ADENOSINE A3 RECEPTOR ANTAGONISTS FOR THE TREATMENT OF ALLERGY, ASTHMA AND DIABETES TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2004-01-14 EP disclosed
US-6620825-B1 1,3-Azole compound substituted by pyridyl; administering as antiasthmatic, antiinflammatory or antiallergen agents TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2003-09-16 US disclosed
US-6436966-B1 Adenosine A3 receptor antagonists TAKEDA CHEMICAL IND., LTD. (JP) 2002-08-20 US disclosed
EP-1027050-A2 ADENOSINE A3 RECEPTOR ANTAGONISTS Takeda Chemical Industries, Ltd. (JP) 2000-08-16 EP disclosed
WO-1999021555-A2 ADENOSINE A3 RECEPTOR ANTAGONISTS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1999-05-06 WO disclosed