SCHEMBL2897229

SCHEMBL2897229

COc1ccc2cc(Br)c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)O)C3)nc2c1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 7/20 0.41
NPC1 O15118 6/20 0.36
HTT P42858 3/20 0.35
HPGDS O60760 5/20 0.35
POLB P06746 1/20 0.34
ACACB O00763 1/20 0.34
ALDH1A1 P00352 2/20 0.33
MAPT P10636 2/20 0.33
HPGD P15428 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
KDM4E B2RXH2 1/20 0.33
TP53 P04637 1/20 0.33
GAA P10253 1/20 0.33
ALOX15 P16050 1/20 0.33
HSD17B10 Q99714 1/20 0.33
KMT2A Q03164 1/20 0.33
LMNA P02545 1/20 0.33

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
SCHEMBL2894627 0.87 RAB9A (0.37) RAB9ANPC1HTTHPGDSPOLB
SCHEMBL20595261 0.84 MAPT (0.38) RAB9ANPC1POLBALDH1A1MAPT
SCHEMBL21800729 0.84 MAPT (0.38) RAB9ANPC1POLBALDH1A1MAPT
SCHEMBL20595603 0.82 ACACB (0.37) RAB9ANPC1HPGDSPOLBACACB
SCHEMBL21800655 0.82 ACACB (0.37) RAB9ANPC1HPGDSPOLBACACB
SCHEMBL20595262 0.82 HCRTR1 (0.37) RAB9ANPC1POLBALDH1A1SMN1; SMN2
SCHEMBL1160904 0.82 HCRTR1 (0.37) RAB9ANPC1POLBALDH1A1SMN1; SMN2
SCHEMBL8214679 0.81 P2RX3 (0.44) RAB9ANPC1ACACBKDM4E
SCHEMBL20595529 0.80 LMNA (0.37) RAB9ANPC1POLBALDH1A1MAPT
SCHEMBL21800770 0.80 LMNA (0.37) RAB9ANPC1POLBALDH1A1MAPT

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
EP-2086982-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2018-08-29 EP disclosed
EP-2268285-B1 THERAPEUTIC COMPOUNDS MERCK SHARP & DOHME (US) 2018-06-27 EP disclosed
US-9738661-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2017-08-22 US disclosed
US-20150266897-A1 HCV NS3 Protease Inhibitors MSD ITALIA S.R.L. (IT) 2015-09-24 US disclosed
EP-2083844-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2013-11-27 EP disclosed
US-8591878-B2 Therapeutic compounds MERCK SHARP & DOHME CORP. (US) 2013-11-26 US disclosed
US-8377874-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2013-02-19 US disclosed
US-20100286185-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-11-11 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-20150266897-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC RAB9A 2463/4885NPC1 172/4885HTT 3331/4885
US-20100286185-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC RAB9A 2463/4885NPC1 172/4885HTT 3331/4885

“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.