SCHEMBL10180401

SCHEMBL10180401

C[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)Nc1nc(N)nc(OCCN(C)C)c1C#N

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ RXFP1 Q9HBX9 4/20 0.44
▸ PIK3CD O00329 2/20 0.40
▸ SYK P43405 3/20 0.40
▸ KDM4E B2RXH2 3/20 0.38
▸ CAMK1D Q8IU85 2/20 0.36
▸ CTSL P07711 1/20 0.36
▸ CTSB P07858 1/20 0.36
▸ CTSK P43235 1/20 0.36
▸ BRAF P15056 1/20 0.36
▸ LCK P06239 2/20 0.36
▸ TEK Q02763 1/20 0.36
▸ PIK3R1 P27986 1/20 0.36
▸ TP53 P04637 2/20 0.36
▸ MAPT P10636 2/20 0.35
▸ USP2 O75604 1/20 0.35
▸ ALDH1A1 P00352 1/20 0.35
▸ GAA P10253 1/20 0.35
▸ HTT P42858 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ AURKA O14965 1/20 0.35

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
SCHEMBL10180400 0.94 RXFP1 (0.46) RXFP1PIK3CDSYKKDM4ECAMK1D
SCHEMBL3459373 0.91 MAPK8 (0.42) RXFP1PIK3CDSYKKDM4ECTSL
SCHEMBL3461155 0.90 MAPK8 (0.44) RXFP1CTSLCTSBCTSKBRAF
SCHEMBL3460056 0.87 SMN1; SMN2 (0.40) PIK3CDKDM4ECTSLCTSBCTSK
SCHEMBL3459877 0.86 MAPK8 (0.41) RXFP1PIK3CDKDM4ECTSLCTSB
SCHEMBL3459673 0.85 MAPK8 (0.40) PIK3CDBRAF
SCHEMBL3459370 0.85 ALDH1A1 (0.43) RXFP1PIK3CDKDM4ELCKTEK
SCHEMBL3459628 0.85 BRAF (0.37) RXFP1PIK3CDBRAFAURKARPS6KB1
SCHEMBL3459095 0.83 PIK3CD (0.48) RXFP1PIK3CDKDM4ECTSLCTSB
SCHEMBL3461151 0.83 MAPK8 (0.44) RXFP1PIK3CDKDM4EBRAFPIK3R1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1678168-B1 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS INC (US) 2012-07-11 — — EP claimed
EP-1678168-B1 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS INC (US) 2012-07-11 — — EP disclosed
Send feedback