SCHEMBL2172250

SCHEMBL2172250

COC(=O)c1csc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)n1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
MAPT P10636 4/20 0.44
NPC1 O15118 3/20 0.44
RAB9A P51151 3/20 0.44
ALDH1A1 P00352 2/20 0.44
HSP90AA1 P07900 1/20 0.44
MCHR1 Q99705 2/20 0.42
GAA P10253 1/20 0.42
CYP1A2 P05177 2/20 0.41
CYP2C19 P33261 2/20 0.41
POLB P06746 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C9 P11712 1/20 0.41
HDAC3 O15379 1/20 0.41
HDAC4 P56524 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC7 Q8WUI4 1/20 0.41
HDAC2 Q92769 1/20 0.41

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
SCHEMBL2173905 0.90 SHMT2 (0.43) MEN1KMT2ASMN1; SMN2MAPTALDH1A1
SCHEMBL2171393 0.89 ALDH1A1 (0.42) MEN1KMT2ASMN1; SMN2MAPTALDH1A1
SCHEMBL4390529 0.86 CYP1A2 (0.62) MEN1KMT2ASMN1; SMN2MAPTNPC1
SCHEMBL5667723 0.86 ABL1 (0.44) MEN1KMT2ASMN1; SMN2MAPTALDH1A1
SCHEMBL4394123 0.85 ALDH1A1 (0.41) MEN1KMT2ASMN1; SMN2MAPTNPC1
SCHEMBL5669715 0.85 HDAC3 (0.43) MEN1KMT2ASMN1; SMN2ALDH1A1MCHR1
SCHEMBL5668017 0.85 ALDH1A1 (0.44) MEN1KMT2ASMN1; SMN2ALDH1A1MCHR1
SCHEMBL5669968 0.85 CYP1A2 (0.41) MEN1KMT2ASMN1; SMN2MAPTALDH1A1
SCHEMBL4390778 0.85 ALDH1A1 (0.42) MEN1KMT2ASMN1; SMN2MAPTNPC1
SCHEMBL4385832 0.84 CYP1A2 (0.52) MEN1KMT2ASMN1; SMN2MAPTALDH1A1

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 MEN1 3194/4885KMT2A 973/4885SMN1; SMN2 4564/4885

“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.