SCHEMBL15929416

SCHEMBL15929416

COc1ccc(CNc2nccc3c2c(Br)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C)c1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ BTK Q06187 7/20 0.41
▸ PIK3CA P42336 2/20 0.40
▸ PRKDC P78527 2/20 0.40
▸ MTOR P42345 1/20 0.40
▸ EPHX2 P34913 1/20 0.39
▸ PROKR1 Q8TCW9 1/20 0.37
▸ MMP1 P03956 1/20 0.36
▸ MMP9 P14780 1/20 0.36
▸ MMP13 P45452 1/20 0.36
▸ SRC P12931 2/20 0.36
▸ ABL1 P00519 1/20 0.36
▸ EGFR P00533 1/20 0.36
▸ ABL2 P42684 1/20 0.36
▸ FPR2 P25090 1/20 0.35
▸ APLNR P35414 1/20 0.35
▸ ANO1 Q5XXA6 1/20 0.35
▸ CHEK2 O96017 1/20 0.35
▸ ITK Q08881 1/20 0.34

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
SCHEMBL31684324 0.93 BTK (0.41) BTKEPHX2MMP1MMP9MMP13
SCHEMBL15913949 0.93 BTK (0.41) BTKEPHX2MMP1MMP9MMP13
SCHEMBL31684304 0.93 BTK (0.41) BTKEPHX2MMP1MMP9MMP13
SCHEMBL15913950 0.93 BTK (0.41) BTKEPHX2MMP1MMP9MMP13
SCHEMBL21903794 0.85 CYP1A2 (0.38) BTKEPHX2
SCHEMBL20645567 0.85 BTK (0.41) BTKEPHX2SRC
SCHEMBL31125791 0.84 BTK (0.41) BTKEPHX2SRCABL1EGFR
SCHEMBL25649309 0.84 BTK (0.41) BTKEPHX2SRCABL1EGFR
SCHEMBL21903524 0.84 EPHX2 (0.44) BTKPIK3CAPRKDCMTOREPHX2
SCHEMBL21903828 0.83 KMT2A (0.42) BTK

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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

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 BTK 1/4885PIK3CA 34/4885PRKDC 71/4885
US-20140221333-A1 BTK INHIBITORS BTK, SYK, ABL1 BTK 1/4885PIK3CA 31/4885PRKDC 49/4885

“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.

Send feedback