Sugi Predict

Sugi Predict / Compounds / SCHEMBL2220055

SCHEMBL2220055

SCHEMBL2220055

CC(NC(=O)c1csc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)n1)c1ccc(Br)cc1.COc1cc(CCNC(=O)c2coc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)n2)cc(OC)c1.COc1ccccc1CNC(=O)c1coc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)n1.O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCN2CCOCC2)cs1.O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCc2ccc(F)cc2)cs1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 5/20 0.36
▸ CYP1A2 P05177 1/20 0.36
▸ CYP3A4 P08684 1/20 0.36
▸ CYP2C9 P11712 1/20 0.36
▸ CYP2C19 P33261 1/20 0.36
▸ CNR2 P34972 4/20 0.35
▸ HTT P42858 2/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33
▸ KDM4E B2RXH2 4/20 0.32
▸ HSD17B10 Q99714 2/20 0.32
▸ GAA P10253 2/20 0.32
▸ CACNA1G O43497 1/20 0.32
▸ CACNA1H O95180 1/20 0.32
▸ CACNA1I Q9P0X4 1/20 0.32
▸ ABL1 P00519 1/20 0.32
▸ BCR P11274 1/20 0.32
▸ GLS O94925 1/20 0.32
▸ ALDH1A1 P00352 3/20 0.32
▸ HPGD P15428 3/20 0.32
▸ TP53 P04637 1/20 0.32

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
SCHEMBL2220058 0.78 CACNA1G (0.30) CNR2CACNA1GCACNA1HCACNA1I
SCHEMBL4383956 0.72 PDE2A (0.46) KDM4EALDH1A1SMN1; SMN2ENPP2
SCHEMBL4397607 0.72 CYP1A2 (0.46) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL2171264 0.71 NPC1 (0.55) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL4390910 0.71 MAPT (0.61) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL4543938 0.70 MAPT (0.41) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL5668567 0.70 PDE2A (0.47) CYP1A2CYP3A4CYP2C9CYP2C19ALDH1A1
SCHEMBL4563131 0.70 MAPT (0.40) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL5670457 0.69 MAPT (0.64) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL2215612 0.69 MAPT (0.37) MAPTCYP1A2CYP3A4CYP2C9CYP2C19

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-7973061-B2 Anaplastic lymphoma kinase modulators and methods of use EXELIXIS, INC. (US) 2011-07-05 — — US claimed