SCHEMBL5513110

SCHEMBL5513110

CN(C)C(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C#N)ccc4n3C3CCCCC3)c(F)c2)c1

nearest known ligand 0.37

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 7/20 0.37
VDR P11473 5/20 0.37
ITK Q08881 2/20 0.36
HRH3 Q9Y5N1 3/20 0.35
ALOX5AP P20292 1/20 0.35
KCNH2 Q12809 3/20 0.35
CYP3A4 P08684 2/20 0.35
CYP2C9 P11712 2/20 0.35
CYP2D6 P10635 1/20 0.35
BCAT2 O15382 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.34
CYP11B2 P19099 1/20 0.34
IDO1 P14902 1/20 0.34
CDK4 P11802 1/20 0.34
CCND1 P24385 1/20 0.34
ESR1 P03372 1/20 0.34
ESR2 Q92731 1/20 0.34

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
SCHEMBL5509706 0.92 NR1H4 (0.43) NR1H4VDRKCNH2CYP3A4CYP2C9
SCHEMBL14383440 0.91 L3MBTL1 (0.45) NR1H4VDRKCNH2CYP3A4CYP2C9
Hydrochloric Acid SCHEMBL5516319 0.91 L3MBTL1 (0.44) NR1H4VDRKCNH2CYP3A4CYP2C9
SCHEMBL14383818 0.90 L3MBTL1 (0.43) NR1H4VDRALOX5APKCNH2CYP3A4
SCHEMBL5516509 0.90 L3MBTL1 (0.37) NR1H4VDRHRH3ALOX5APKCNH2
SCHEMBL5513020 0.90 RPS6KB1 (0.42) NR1H4VDRHRH3ALOX5APKCNH2
Hydrochloric Acid SCHEMBL5513035 0.90 L3MBTL1 (0.43) NR1H4VDRALOX5APKCNH2CYP3A4
SCHEMBL5513055 0.86 ALOX5AP (0.35) NR1H4VDRHRH3ALOX5APKCNH2
SCHEMBL14613840 0.86 KDM4E (0.41) NR1H4VDRALOX5APBCAT2L3MBTL1
SCHEMBL6699593 0.86 L3MBTL1 (0.44) NR1H4VDRKCNH2CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040097438-A1 Fused-ring compounds and use thereof as drugs JAPAN TOBACCO INC. (JP) 2004-05-20 US claimed
US-20040082635-A1 Viricide against hepatitis virus; polymerase inhibitor JAPAN TOBACCO INC. (JP) 2004-04-29 US claimed
EP-1400241-A1 FUSED CYCLIC COMPOUNDS AND MEDICINAL USE THEREOF JAPAN TOBACCO INC. (JP) 2004-03-24 EP claimed
US-20030050320-A1 Fused-ring compounds and use thereof as drugs JAPAN TOBACCO INC. (JP) 2003-03-13 US claimed
US-7285551-B2 Fused-ring compounds and use thereof as drugs JAPAN TOBACCO INC. (JP) 2007-10-23 US disclosed
US-7285551-B2 Fused-ring compounds and use thereof as drugs JAPAN TOBACCO INC. (JP) 2007-10-23 US disclosed
US-7285551-B2 Fused-ring compounds and use thereof as drugs JAPAN TOBACCO INC. (JP) 2007-10-23 US disclosed
US-20070032497-A1 Fused-ring compounds and use thereof as drugs JAPAN TOBACCO INC. (JP) 2007-02-08 US disclosed
US-7112600-B1 Fused-ring compounds and use thereof as drugs JAPAN TOBACCO INC. (JP) 2006-09-26 US disclosed
US-6770666-B2 A THERAPEUTIC AGENT FOR TREATING HEPATITIS C, BASED ON POLYMERASE INHIBITORY ACTIVITY JAPAN TOBACCO INC. (JP) 2004-08-03 US disclosed
US-20040097438-A1 Fused-ring compounds and use thereof as drugs JAPAN TOBACCO INC. (JP) 2004-05-20 US disclosed
US-20040082635-A1 Viricide against hepatitis virus; polymerase inhibitor JAPAN TOBACCO INC. (JP) 2004-04-29 US disclosed
EP-1400241-A1 FUSED CYCLIC COMPOUNDS AND MEDICINAL USE THEREOF JAPAN TOBACCO INC. (JP) 2004-03-24 EP disclosed
US-20030050320-A1 Fused-ring compounds and use thereof as drugs JAPAN TOBACCO INC. (JP) 2003-03-13 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 (4 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-20040082635-A1 Viricide against hepatitis virus; polymerase inhibitor HAVCR2, ZC3HAV1, POLR1C NR1H4 484/4885VDR 3852/4885ITK 4665/4885
US-20030050320-A1 Fused-ring compounds and use thereof as drugs HAVCR2, ZC3HAV1, HLA-C NR1H4 37/4885VDR 3966/4885ITK 3792/4885
US-20070032497-A1 Fused-ring compounds and use thereof as drugs HAVCR2, ZC3HAV1, HLA-C NR1H4 51/4885VDR 4125/4885ITK 3248/4885
US-20040097438-A1 Fused-ring compounds and use thereof as drugs HAVCR2, ZC3HAV1, SLC10A1 NR1H4 20/4885VDR 4266/4885ITK 3007/4885

“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.