SCHEMBL14637752

SCHEMBL14637752

COc1ccc(CN[N+]23C=CN=CC2=C(C2CCC(C(F)(F)F)N(C(=O)OCc4ccccc4)C2)N=C3Br)c(OC)c1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.39
TP53 P04637 2/20 0.39
MEN1 O00255 5/20 0.33
KMT2A Q03164 5/20 0.33
NPSR1 Q6W5P4 2/20 0.33
MDM2 Q00987 1/20 0.32
KDM4E B2RXH2 2/20 0.32
AADAT Q8N5Z0 1/20 0.32
GAA P10253 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
PSMB11 A5LHX3 1/20 0.31
PSMA7 O14818 1/20 0.31
PSMB1 P20618 1/20 0.31
PSMA1 P25786 1/20 0.31
PSMA2 P25787 1/20 0.31
PSMA3 P25788 1/20 0.31
PSMA4 P25789 1/20 0.31
PSMB8 P28062 1/20 0.31
PSMB9 P28065 1/20 0.31
PSMA5 P28066 1/20 0.31

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
SCHEMBL15914024 0.79 DPP7 (0.33) ALDH1A1MEN1KMT2ANPSR1TDP1
SCHEMBL15913517 0.78 KMT2A (0.33) ALDH1A1MEN1KMT2ANPSR1TDP1
SCHEMBL14639476 0.78 PDK1 (0.36)
SCHEMBL15878847 0.78 MAPT (0.33) ALDH1A1MEN1KMT2ANPSR1TDP1
SCHEMBL15913882 0.77 ALDH1A1 (0.40) ALDH1A1TP53MEN1KMT2ANPSR1
SCHEMBL15902805 0.76 BTK (0.36) ALDH1A1TP53
SCHEMBL15877813 0.76 BTK (0.37) KMT2APOLBMAPTTSHR
SCHEMBL14636560 0.73 ALDH1A1 (0.39) ALDH1A1TP53MEN1KMT2ANPSR1
SCHEMBL15913706 0.72 MAPT (0.32) ALDH1A1MEN1KMT2ANPSR1KDM4E
SCHEMBL14637749 0.72 TNK2 (0.40) ALDH1A1TP53MEN1KMT2ANPSR1

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
EP-2734529-B1 BTK INHIBITORS MERCK SHARP & DOHME (US) 2018-09-05 EP disclosed
US-9718828-B2 BTK Inhibitors MERCK SHARP & DOHME CORP. (US) 2017-08-01 US disclosed
US-20170008899-A1 BTK INHIBITORS MERCK SHARP & DOHME CORP. (US) 2017-01-12 US disclosed
US-20140221333-A1 BTK INHIBITORS MERCK SHARP & DOHME B.V. (NL) 2014-08-07 US disclosed
EP-2734529-A1 BTK INHIBITORS Merck Sharp & Dohme Corp. (US) 2014-05-28 EP disclosed
WO-2013010380-A1 BTK INHIBITORS MERCK SHARP & DOHME CORP. (US) 2013-01-24 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-20170008899-A1 BTK INHIBITORS BTK, SYK, ABL1 ALDH1A1 4429/4885TP53 734/4885MEN1 3179/4885
US-20140221333-A1 BTK INHIBITORS BTK, SYK, ABL1 ALDH1A1 4482/4885TP53 676/4885MEN1 2995/4885

“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.