SCHEMBL2173764

SCHEMBL2173764

CC(C)(C)OC(=O)COc1ccc(OC(F)(F)F)cc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PSEN1 P49768 2/20 0.52
PSEN2 P49810 2/20 0.52
APH1B Q8WW43 2/20 0.52
NCSTN Q92542 2/20 0.52
APH1A Q96BI3 2/20 0.52
PSENEN Q9NZ42 2/20 0.52
CYP1A2 P05177 1/20 0.51
CYP2C19 P33261 1/20 0.51
SMN1; SMN2 Q16637 3/20 0.50
MEN1 O00255 3/20 0.50
KMT2A Q03164 3/20 0.50
ALDH1A1 P00352 1/20 0.49
MAOB P27338 1/20 0.48
AOC3 Q16853 1/20 0.48
HRH3 Q9Y5N1 2/20 0.47
IDH1 O75874 1/20 0.46
PTPN1 P18031 1/20 0.45
POLB P06746 1/20 0.44
MRGPRX4 Q96LA9 2/20 0.44
TP53 P04637 1/20 0.44

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
SCHEMBL21819637 0.84 PSEN1 (0.62) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL13279565 0.83 MEN1 (0.63) CYP1A2CYP2C19SMN1; SMN2MEN1KMT2A
SCHEMBL1676964 0.83 PSEN1 (0.51) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL14652405 0.83 MAPT (0.53) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL8752337 0.82 CYP1A2 (0.52) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL17652044 0.81 SMN1; SMN2 (0.64) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL4598237 0.81 PSEN1 (0.49) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL6654340 0.81 LMNA (0.58) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL5515918 0.81 PSEN1 (0.49) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL19730987 0.81 MEN1 (0.53) SMN1; SMN2MEN1KMT2AHRH3POLB

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 8 patents. 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 disclosed
US-7973061-B2 Anaplastic lymphoma kinase modulators and methods of use EXELIXIS, INC. (US) 2011-07-05 US disclosed
US-7973061-B2 Anaplastic lymphoma kinase modulators and methods of use EXELIXIS, INC. (US) 2011-07-05 US disclosed
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2009-07-23 US disclosed
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2009-07-23 US disclosed
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2009-07-23 US disclosed
EP-1730128-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE Exelixis, Inc. (US) 2006-12-13 EP disclosed
WO-2005097765-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2005-10-20 WO disclosed

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 PSEN1 3285/4885PSEN2 3625/4885APH1B 2256/4885

“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.