SCHEMBL10145302

SCHEMBL10145302

COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCC[C@@H]5CO)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 3/20 0.57
CYP3A4 P08684 4/20 0.56
CYP2C9 P11712 3/20 0.56
NR1I2 O75469 2/20 0.56
ABCB11 O95342 1/20 0.56
OPRK1 P41145 1/20 0.56
CYP1A2 P05177 2/20 0.55
CYP2D6 P10635 1/20 0.51
PRCP P42785 6/20 0.44
OPRM1 P35372 1/20 0.43
OPRD1 P41143 1/20 0.43

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
SCHEMBL10145305 1.00 KCNH2 (0.57) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL10145311 0.94 KCNH2 (0.57) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL10145313 0.94 KCNH2 (0.57) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL10145003 0.92 CYP3A4 (0.65) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL12068435 0.91 KCNH2 (0.48) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL12068434 0.91 KCNH2 (0.48) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL10145315 0.91 CYP3A4 (0.58) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL10145314 0.91 CYP3A4 (0.58) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL10145274 0.90 CYP3A4 (0.59) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL10145273 0.89 CYP3A4 (0.58) KCNH2CYP3A4CYP2C9NR1I2ABCB11

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
US-20150038501-A1 INHIBITORS OF HCV NS5A PRESIDIO PHARMACEUTICALS, INC. 2015-02-05 US disclosed
US-20150038501-A1 INHIBITORS OF HCV NS5A PRESIDIO PHARMACEUTICALS, INC. 2015-02-05 US disclosed
US-8865756-B2 Inhibitors of HCV NS5A PRESIDIO PHARMACEUTICALS, INC. (US) 2014-10-21 US disclosed
US-8865756-B2 Inhibitors of HCV NS5A PRESIDIO PHARMACEUTICALS, INC. (US) 2014-10-21 US disclosed
US-20130296311-A1 INHIBITORS OF HCV NS5A PRESIDIO PHARMACEUTICALS, INC. (US) 2013-11-07 US disclosed
US-20130296311-A1 INHIBITORS OF HCV NS5A PRESIDIO PHARMACEUTICALS, INC. (US) 2013-11-07 US disclosed
US-20120115855-A1 INHIBITORS OF HCV NS5A PRESIDIO PHARMACEUTICALS, INC. (US) 2012-05-10 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 (3 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-20130296311-A1 INHIBITORS OF HCV NS5A HAVCR2, MAVS, EIF2AK2 KCNH2 4690/4885CYP3A4 2538/4885CYP2C9 3984/4885
US-20150038501-A1 INHIBITORS OF HCV NS5A HAVCR2, MAVS, EIF2AK2 KCNH2 4690/4885CYP3A4 2538/4885CYP2C9 3984/4885
US-20120115855-A1 INHIBITORS OF HCV NS5A HAVCR2, MAVS, EIF2AK2 KCNH2 4690/4885CYP3A4 2538/4885CYP2C9 3984/4885

“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.