SCHEMBL2801528

SCHEMBL2801528

Cc1ccc(C)c(Nc2c(CN3CCC4(CC3)COc3c(F)cccc34)cnc3c(C(=O)O)cnn23)c1

nearest known ligand 0.33

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
S1PR5 Q9H228 9/20 0.33
S1PR1 P21453 6/20 0.33
PDCD1 Q15116 3/20 0.33
CD274 Q9NZQ7 3/20 0.33
KMT2A Q03164 1/20 0.33
DHODH Q02127 2/20 0.33
S1PR3 Q99500 1/20 0.32
AURKA O14965 1/20 0.32
AURKB Q96GD4 1/20 0.32
KDM5A P29375 1/20 0.32
KDM4C Q9H3R0 1/20 0.32
KDM5B Q9UGL1 1/20 0.32
KDR P35968 1/20 0.32
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
HPGD P15428 1/20 0.31
HSD17B10 Q99714 1/20 0.31

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
SCHEMBL2801328 0.87 TP53 (0.37) KMT2ADHODHKDRKDM4EALDH1A1
SCHEMBL2800965 0.83 DHODH (0.35) KMT2ADHODHKDRKDM4EALDH1A1
SCHEMBL2801052 0.81 ALDH1A1 (0.37) KMT2AKDRKDM4EALDH1A1HPGD
SCHEMBL2804334 0.79 ALDH1A1 (0.33) KMT2AKDRKDM4EALDH1A1HPGD
SCHEMBL2802357 0.77 PDE4B (0.35) DHODHALDH1A1
SCHEMBL2803128 0.76 BRAF (0.37) KMT2AKDRKDM4EALDH1A1HPGD
SCHEMBL2800426 0.76 AVPR1A (0.41) DHODHKDRKDM4EALDH1A1HPGD
SCHEMBL2802251 0.74 TP53 (0.36) S1PR5DHODHKDM4EALDH1A1HPGD
SCHEMBL2801503 0.73 AVPR1A (0.42) KDM4EALDH1A1HSD17B10
SCHEMBL2801151 0.73 TRPA1 (0.36) KMT2AKDM4EALDH1A1HPGDHSD17B10

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
EP-2206714-A1 AGENT FOR PREVENTION AND/OR TREATMENT OF SKIN DISEASES Kyowa Hakko Kirin Co., Ltd. (JP) 2010-07-14 EP disclosed