SCHEMBL2176703

SCHEMBL2176703

O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCC2c3ccccc3CCc3ccccc32)cs1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAOK1 Q7L7X3 5/20 0.51
TAOK3 Q9H2K8 4/20 0.51
OPRM1 P35372 2/20 0.46
OPRD1 P41143 1/20 0.46
OPRK1 P41145 1/20 0.46
TRPV1 Q8NER1 2/20 0.43
DHODH Q02127 1/20 0.43
PREP P48147 1/20 0.39
FAP Q12884 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.36
TLR7 Q9NYK1 1/20 0.36
SLC40A1 Q9NP59 1/20 0.36
KMT2A Q03164 2/20 0.35
MEN1 O00255 1/20 0.35
MAPT P10636 1/20 0.35
CYP1A2 P05177 2/20 0.35
CYP2C19 P33261 2/20 0.35
POLB P06746 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2C9 P11712 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
SCHEMBL5670103 0.86 TAOK1 (0.67) TAOK1TAOK3TRPV1DHODHSMN1; SMN2
SCHEMBL4384719 0.84 TAOK1 (0.51) TAOK1TAOK3OPRM1OPRD1OPRK1
SCHEMBL4562630 0.80 SMN1; SMN2 (0.42) TAOK1TAOK3PREPFAPSMN1; SMN2
SCHEMBL5667982 0.80 KDM4E (0.47) SMN1; SMN2SLC40A1KMT2AMEN1CYP1A2
SCHEMBL5667985 0.80 MAPT (0.54) SMN1; SMN2TLR7SLC40A1KMT2AMEN1
SCHEMBL4389385 0.79 TAOK1 (0.43) TAOK1TAOK3PREPFAPMAPT
SCHEMBL4390775 0.78 TAOK1 (0.44) TAOK1TAOK3TRPV1PREPFAP
SCHEMBL2173905 0.78 SHMT2 (0.43) TAOK1TAOK3SMN1; SMN2KMT2AMEN1
SCHEMBL4383973 0.78 EPHX2 (0.45) TAOK1TAOK3SMN1; SMN2SLC40A1KMT2A
SCHEMBL2172634 0.78 TRPV1 (0.56) TRPV1SLC40A1KMT2AMEN1MAPT

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 6 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

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 TAOK1 2409/4885TAOK3 1654/4885OPRM1 2954/4885

“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.