SCHEMBL4563131

SCHEMBL4563131

COc1ccc(CNC(=O)c2csc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)n2)cc1OC.CSc1ccccc1CNC(=O)c1coc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)n1.O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCc2ccc(F)c(F)c2)cs1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.40
CYP1A2 P05177 3/20 0.40
CYP3A4 P08684 3/20 0.40
CYP2C9 P11712 3/20 0.40
CYP2C19 P33261 3/20 0.40
HTT P42858 3/20 0.38
NPSR1 Q6W5P4 1/20 0.38
CACNA1G O43497 2/20 0.36
CACNA1H O95180 2/20 0.36
CACNA1I Q9P0X4 2/20 0.36
ALDH1A1 P00352 2/20 0.36
MAPK1 P28482 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
SMN1; SMN2 Q16637 3/20 0.36
HCRTR2 O43614 3/20 0.35
POLB P06746 1/20 0.35
CTSD P07339 1/20 0.34
CYP2D6 P10635 1/20 0.34
MEN1 O00255 2/20 0.34
KMT2A Q03164 2/20 0.34

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
SCHEMBL4563134 0.83 MAPT (0.35) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL5668902 0.82 CACNA1G (0.44) MAPTCYP1A2CYP2C19HTTCACNA1G
SCHEMBL5670152 0.82 CYP1A2 (0.50) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL5668242 0.80 CACNA1G (0.51) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL4390910 0.77 MAPT (0.61) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL2171264 0.77 NPC1 (0.55) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL2210734 0.77 MAPT (0.31) MAPTHTTNPSR1
SCHEMBL2172030 0.75 MAPT (0.51) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL5667911 0.75 CYP1A2 (0.43) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL2176692 0.74 MAPT (0.52) 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-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2009-07-23 US claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE ALK, BCL3, MCL1 MAPT 4524/4885CYP1A2 3488/4885CYP3A4 3497/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.