SCHEMBL14630563

SCHEMBL14630563

COC(=O)C1CCCN(C2=C3C=NC=C[N+]3(N)C(Br)=N2)C1

nearest known ligand 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 3/20 0.32
KDM4E B2RXH2 3/20 0.32
ALDH1A1 P00352 6/20 0.32
MEN1 O00255 3/20 0.32
KMT2A Q03164 3/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
LMNA P02545 1/20 0.32
ATR Q13535 2/20 0.31
ATRIP Q8WXE1 2/20 0.31
HSD17B10 Q99714 2/20 0.31
GAA P10253 1/20 0.31
MAPK1 P28482 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
DGAT2 Q96PD7 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
OPRK1 P41145 1/20 0.31
POLB P06746 1/20 0.31
PBK Q96KB5 1/20 0.31
CYP3A4 P08684 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
SCHEMBL14630780 0.86 ATR (0.33) HPGDKDM4EALDH1A1MEN1KMT2A
SCHEMBL14630812 0.78 ALDH1A1 (0.41) KDM4EALDH1A1MEN1KMT2ANPC1
SCHEMBL14630323 0.77 KDM4E (0.34) HPGDKDM4EALDH1A1MEN1KMT2A
SCHEMBL1129636 0.75 ALDH1A1 (0.30) ALDH1A1SMN1; SMN2
SCHEMBL3664698 0.66 KDM4E (0.50) HPGDKDM4EALDH1A1MEN1KMT2A
SCHEMBL1128675 0.65 ADORA1 (0.30)
SCHEMBL14637428 0.64
SCHEMBL14712094 0.63 MAPT (0.47) KDM4EALDH1A1MEN1KMT2ANPC1
SCHEMBL14711365 0.63 MAPT (0.47) KDM4EALDH1A1MEN1KMT2ANPC1
SCHEMBL31401390 0.63 KDM4E (0.46) HPGDKDM4EALDH1A1MEN1KMT2A

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 7 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
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 HPGD 3510/4885KDM4E 966/4885ALDH1A1 4429/4885
US-20140221333-A1 BTK INHIBITORS BTK, SYK, ABL1 HPGD 3411/4885KDM4E 1000/4885ALDH1A1 4482/4885

“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.