SCHEMBL14630463

SCHEMBL14630463

N[N+]12C=CN=CC1=C(C1CCN(C(=O)OCc3ccccc3)CC1)N=C2Br

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 3/20 0.47
CYP2C19 P33261 1/20 0.47
NPC1 O15118 2/20 0.47
RAB9A P51151 2/20 0.47
GRIN2B Q13224 9/20 0.43
CYP2D6 P10635 4/20 0.43
CYP2C9 P11712 4/20 0.43
JAK2 O60674 3/20 0.43
JAK1 P23458 3/20 0.43
TYK2 P29597 3/20 0.43
JAK3 P52333 2/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
HTT P42858 1/20 0.40
CYP3A4 P08684 3/20 0.40
USP30 Q70CQ3 1/20 0.39
FAAH O00519 1/20 0.38

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
SCHEMBL593895 0.89 SMN1; SMN2 (0.47) SMN1; SMN2CYP2C19NPC1RAB9AGRIN2B
SCHEMBL2322567 0.89 SMN1; SMN2 (0.47) SMN1; SMN2CYP2C19NPC1RAB9AGRIN2B
SCHEMBL14630469 0.85 GRIN2B (0.47) SMN1; SMN2CYP2C19NPC1RAB9AGRIN2B
SCHEMBL14630520 0.85 SMN1; SMN2 (0.40) SMN1; SMN2CYP2C19NPC1RAB9AGRIN2B
SCHEMBL15878054 0.84 PREP (0.38)
SCHEMBL14630131 0.84 SMN1; SMN2 (0.38) SMN1; SMN2CYP2C19NPC1RAB9AGRIN2B
SCHEMBL14631204 0.83 JAK2 (0.34) SMN1; SMN2CYP2C19NPC1RAB9AGRIN2B
SCHEMBL14637980 0.83 SIGMAR1 (0.47)
SCHEMBL15879070 0.83 F2 (0.35) SMN1; SMN2CYP2C19NPC1RAB9AGRIN2B
SCHEMBL594424 0.82 GRIN2B (0.44) SMN1; SMN2CYP2C19NPC1RAB9AGRIN2B

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 5 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-2548877-A1 4-(5-Membered fused pyridinyl)benzamides as BTK-inhibitors MSD Oss B.V. (NL) 2013-01-23 EP 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 SMN1; SMN2 3846/4885CYP2C19 1485/4885NPC1 3286/4885
US-20140221333-A1 BTK INHIBITORS BTK, SYK, ABL1 SMN1; SMN2 3577/4885CYP2C19 1264/4885NPC1 3341/4885

“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.