SCHEMBL1667261

SCHEMBL1667261

COc1cc(NC(=O)OC(C)(C)C)cc(C(=O)O)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASR P41180 1/20 0.51
NPC1 O15118 3/20 0.47
RAB9A P51151 3/20 0.47
SMN1; SMN2 Q16637 2/20 0.47
HTT P42858 1/20 0.47
MITF O75030 1/20 0.46
KMT2A Q03164 6/20 0.44
MEN1 O00255 4/20 0.44
ALDH1A1 P00352 2/20 0.44
GAA P10253 2/20 0.44
TP53 P04637 1/20 0.44
CYP1A2 P05177 1/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2D6 P10635 1/20 0.44
CYP2C9 P11712 1/20 0.44
CYP2C19 P33261 1/20 0.44
POLB P06746 1/20 0.43
MAPT P10636 1/20 0.43
TSHR P16473 1/20 0.43
FABP1 P07148 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
SCHEMBL90358 0.88 KDM4E (0.50) NPC1RAB9ASMN1; SMN2HTTKMT2A
SCHEMBL4723839 0.88 KMT2A (0.54) NPC1RAB9ASMN1; SMN2HTTKMT2A
SCHEMBL2890076 0.88 PKM (0.47) KMT2AMEN1GAAPOLBMAPT
SCHEMBL6232755 0.88 MEN1 (0.49) KMT2AMEN1POLBMAPTL3MBTL1
SCHEMBL16418457 0.85 HDAC3 (0.40) CASRKMT2AMEN1POLBMAPT
SCHEMBL7388054 0.84 KDM4E (0.51) SMN1; SMN2HTTKMT2AMEN1ALDH1A1
SCHEMBL9396335 0.84 KDM4E (0.55) SMN1; SMN2HTTKMT2AMEN1ALDH1A1
SCHEMBL28228415 0.83 ALDH1A1 (0.48) NPC1RAB9ASMN1; SMN2HTTKMT2A
SCHEMBL1667136 0.82 KDM4E (0.55) NPC1RAB9ASMN1; SMN2HTTKMT2A
SCHEMBL879946 0.82 KMT2A (0.45) NPC1RAB9ASMN1; SMN2HTTKMT2A

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-20150352108-A1 AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF TBK1 AND/OR IKK EPSILON ALZHEIMER'S INSTITUTE OF AMERICA (US) 2015-12-10 US disclosed
US-20150352108-A1 AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF TBK1 AND/OR IKK EPSILON ALZHEIMER'S INSTITUTE OF AMERICA (US) 2015-12-10 US disclosed
US-20150352108-A1 AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF TBK1 AND/OR IKK EPSILON ALZHEIMER'S INSTITUTE OF AMERICA (US) 2015-12-10 US disclosed
US-20120238540-A1 AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF IKK EPSILON AND/OR TBK1 MYREXIS, INC. (US) 2012-09-20 US disclosed
US-20120238540-A1 AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF IKK EPSILON AND/OR TBK1 MYREXIS, INC. (US) 2012-09-20 US disclosed
US-20120238540-A1 AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF IKK EPSILON AND/OR TBK1 MYREXIS, INC. (US) 2012-09-20 US disclosed
EP-2488503-A1 AMINO - PYRIMIDINE COMPOUNDS AS INHIBITORS OF TBKL AND/OR IKK EPSILON Myrexis, Inc. (US) 2012-08-22 EP disclosed
WO-2011046970-A1 AMINO - PYRIMIDINE COMPOUNDS AS INHIBITORS OF TBKL AND/OR IKK EPSILON MYREXIS, INC. (US) 2011-04-21 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 (2 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-20150352108-A1 AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF TBK1 AND/OR IKK EPSILON TBK1, NFKBIA, CHUK CASR 3736/4885NPC1 4327/4885RAB9A 1696/4885
US-20120238540-A1 AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF IKK EPSILON AND/OR TBK1 TBK1, NFKBIA, IKBKB CASR 4139/4885NPC1 3034/4885RAB9A 2066/4885

“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.