SCHEMBL2628208

SCHEMBL2628208

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

nearest known ligand 0.33

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAP3K14 Q99558 1/20 0.33
NPY5R Q15761 7/20 0.31
PIKFYVE Q9Y2I7 1/20 0.31
MAPK13 O15264 1/20 0.31
MAPK12 P53778 1/20 0.31
MAPK11 Q15759 1/20 0.31
MAPK14 Q16539 1/20 0.31
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
SCN3A Q9NY46 2/20 0.30
SCN9A Q15858 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
SCHEMBL2628209 0.91 MAP3K14 (0.33) MAP3K14NPY5RPIKFYVESCN3ASCN9A
SCHEMBL10183501 0.90 NR1I2 (0.31) MAP3K14NPY5RNR1I2ABCB11CYP3A4
SCHEMBL10182555 0.88 NPY5R (0.36) NPY5RMAPK13MAPK12MAPK11MAPK14
SCHEMBL2625548 0.86 MAPK13 (0.35) NPY5RPIKFYVEMAPK13MAPK12MAPK11
SCHEMBL10182953 0.85 MAP3K14 (0.38) MAP3K14NPY5RPIKFYVE
SCHEMBL2628270 0.84 SCN10A (0.36) NPY5RMAPK13MAPK12MAPK11MAPK14
SCHEMBL2628193 0.82 NPY5R (0.32) MAP3K14NPY5RSCN3ASCN9A
SCHEMBL2625672 0.82 NPY5R (0.31) NPY5R
SCHEMBL2627457 0.81 CYP3A4 (0.46) NR1I2ABCB11CYP3A4CYP2C9OPRK1
SCHEMBL2628292 0.80 NPY5R (0.35) NPY5RPIKFYVEMAPK13MAPK12MAPK11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2245027-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2012-04-25 EP 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
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 MAP3K14 3942/4885NPY5R 4728/4885PIKFYVE 1710/4885

“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.