SCHEMBL10183501

SCHEMBL10183501

CN[C@@H](C)c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc1-2

nearest known ligand 0.31

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
NR1I2 O75469 1/20 0.31
ABCB11 O95342 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2C9 P11712 1/20 0.31
OPRK1 P41145 1/20 0.31
KCNH2 Q12809 1/20 0.31
NPY5R Q15761 1/20 0.31
MAP3K14 Q99558 1/20 0.30

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
SCHEMBL2628193 0.91 NPY5R (0.32) NPY5RMAP3K14
SCHEMBL2628208 0.90 MAP3K14 (0.33) NR1I2ABCB11CYP3A4CYP2C9OPRK1
SCHEMBL10182562 0.87 PIK3CA (0.37) NPY5R
SCHEMBL10182555 0.87 NPY5R (0.36) NPY5R
SCHEMBL2625548 0.85 MAPK13 (0.35) KCNH2NPY5R
SCHEMBL2628209 0.82 MAP3K14 (0.33) NPY5RMAP3K14
SCHEMBL2628270 0.82 SCN10A (0.36) KCNH2NPY5R
SCHEMBL2625672 0.80 NPY5R (0.31) NPY5R
SCHEMBL12158457 0.79 CYP3A4 (0.37) NR1I2ABCB11CYP3A4CYP2C9OPRK1
SCHEMBL2628292 0.78 NPY5R (0.35) KCNH2NPY5R

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
US-8147818-B2 inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds, for example, by competitive inhibition; used to treat or prevent viral contamination of materials BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-03 US disclosed
US-8147818-B2 inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds, for example, by competitive inhibition; used to treat or prevent viral contamination of materials BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-03 US disclosed
WO-2009102633-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-08-20 WO disclosed
US-20090202478-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-08-13 US disclosed
US-20090202478-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-08-13 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 (1 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-20090202478-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS NR1I2 1341/4885ABCB11 450/4885CYP3A4 1107/4885

“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.