SCHEMBL3043835

SCHEMBL3043835

C[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)c3ccccc3)nc2)cn1)c1ccccc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.45
LMNA P02545 3/20 0.45
ALDH1A1 P00352 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
GAA P10253 1/20 0.45
PDF Q9HBH1 1/20 0.45
CYP3A4 P08684 5/20 0.42
CYP2C9 P11712 5/20 0.42
CYP2C19 P33261 5/20 0.42
CYP2D6 P10635 2/20 0.42
CYP1A2 P05177 2/20 0.42
EP300 Q09472 1/20 0.42
CREBBP Q92793 1/20 0.42
ACACB O00763 2/20 0.41
MAPK10 P53779 1/20 0.41
USP30 Q70CQ3 1/20 0.40
PABPC1 P11940 1/20 0.40
F2 P00734 1/20 0.40
TSHR P16473 1/20 0.40
CNR2 P34972 1/20 0.39

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
SCHEMBL18887505 0.85 KCNH2 (0.58) KCNH2LMNAALDH1A1SMN1; SMN2CYP3A4
SCHEMBL18887563 0.80 KCNH2 (0.52) KCNH2LMNAALDH1A1GAACYP3A4
SCHEMBL3033495 0.80 F2 (0.49) LMNAALDH1A1SMN1; SMN2GAAPDF
SCHEMBL13379445 0.80 LMNA (0.46) LMNAALDH1A1SMN1; SMN2GAAPDF
SCHEMBL3040998 0.78 CYP2C19 (0.56) LMNAALDH1A1SMN1; SMN2GAAPDF
SCHEMBL18887499 0.78 CYP2C19 (0.56) LMNAALDH1A1SMN1; SMN2GAAPDF
SCHEMBL13379461 0.78 NPC1 (0.58) LMNAALDH1A1SMN1; SMN2EP300CREBBP
SCHEMBL13379484 0.75 KDM4E (0.47) LMNAALDH1A1GAACYP2C9CYP2C19
SCHEMBL9362237 0.74 ACE (0.55) LMNAALDH1A1SMN1; SMN2F2
SCHEMBL10173273 0.74 ACE (0.55) LMNAALDH1A1SMN1; SMN2F2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2328865-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-05-31 EP disclosed
US-8383094-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) 2013-02-26 US disclosed
US-20100080772-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-01 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-20100080772-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS KCNH2 4523/4885LMNA 3159/4885ALDH1A1 1144/4885

“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.