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Sugi Predict / Compounds / SCHEMBL400140

SCHEMBL400140

SCHEMBL400140

C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)cn2)C[C@H](C)N1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SMO Q99835 1/20 1.00
▸ HDAC1 Q13547 2/20 0.58
▸ KCNQ3 O43525 2/20 0.44
▸ KCNQ2 O43526 2/20 0.44
▸ KCNE1 P15382 2/20 0.44
▸ KCNQ1 P51787 2/20 0.44
▸ CSF1R P07333 3/20 0.44
▸ MAPT P10636 2/20 0.44
▸ LMNA P02545 1/20 0.44
▸ TDP1 Q9NUW8 1/20 0.44
▸ KCNQ5 Q9NR82 1/20 0.43
▸ MEN1 O00255 1/20 0.43
▸ KMT2A Q03164 1/20 0.43
▸ TSHR P16473 1/20 0.43
▸ BCL6 P41182 1/20 0.42
▸ CHRNB2 P17787 1/20 0.42
▸ CHRNB4 P30926 1/20 0.42
▸ CHRNA3 P32297 1/20 0.42
▸ CHRNA4 P43681 1/20 0.42
▸ P4HTM Q9NXG6 1/20 0.42

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
SCHEMBL403596 0.92 SMO (0.85) SMOHDAC1CSF1RMAPTLMNA
SCHEMBL401222 0.92 SMO (0.85) SMOHDAC1MAPTTSHRNPC1
SCHEMBL402464 0.91 SMO (0.84) SMOHDAC1KCNQ3KCNQ2KCNE1
SCHEMBL400380 0.91 SMO (0.83) SMOHDAC1KCNQ3KCNQ2KCNE1
SCHEMBL15865032 0.90 SMO (0.82) SMOHDAC1MAPTLMNAMEN1
SCHEMBL12832245 0.90 SMO (0.81) SMOHDAC1TSHRBCL6CHRNB4
SCHEMBL10238344 0.90 SMO (0.81) SMOHDAC1MAPTLMNAMEN1
SCHEMBL402243 0.88 SMO (0.79) SMOHDAC1MAPTLMNATSHR
SCHEMBL10238397 0.88 SMO (0.78) SMOHDAC1TSHRBCL6
SCHEMBL401806 0.88 SMO (0.78) SMOHDAC1MAPTRAB9ATP53

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1957461-B1 BISAMIDE INHIBITORS OF HEDGEHOG SIGNALING GENENTECH INC (US) 2016-11-02 — — EP claimed
US-8101610-B2 Blocking signals; anticancer agents GENENTECH, INC. (US) 2012-01-24 — — US claimed
US-20080269215-A1 Bisamide Inhibitors of Hedgehog Signaling GENENTECH INC. (US) 2008-10-30 — — US claimed
US-9910050-B2 Mutant smoothened and methods of using the same GENENTECH, INC. (US) 2018-03-06 — — US disclosed
EP-1957461-B1 BISAMIDE INHIBITORS OF HEDGEHOG SIGNALING GENENTECH INC (US) 2016-11-02 — — EP disclosed
US-20160313354-A1 MUTANT SMOOTHENED AND METHODS OF USING THE SAME GENENTECH, INC. 2016-10-27 — — US disclosed
EP-2625197-B1 MUTANT SMOOTHENED AND METHODS OF USING THE SAME GENENTECH INC (US) 2016-06-29 — — EP disclosed
US-9321823-B2 Mutant smoothened and methods of using the same GENENTECH, INC. (US) 2016-04-26 — — US disclosed
US-20150320723-A1 Use of Small Molecule Unfolder Protein Response Modulators to Treat Tumors With Active Sonic Hedgehog (SSH) Signaling Due To Smoothened (SMO) Mutation ST. JUDE CHILDREN'S RESEARCH HOSPITAL 2015-11-12 — — US disclosed
US-9096686-B2 E518A/K mutant smoothened and methods of using the same GENENTECH, INC. (US) 2015-08-04 — — US disclosed
WO-2014107655-A1 USE OF SMALL MOLECULE UNFOLDER PROTEIN RESPONSE MODULATORS TO TREAT TUMORS WITH ACTIVE SONIC HEDGEHOG (SSH) SIGNALING DUE TO SMOOTHENED (SMO) MUTATION ST. JUDE CHILDREN'S RESEARCH HOSPITAL (US) 2014-07-10 — — WO disclosed
US-20120039893-A1 MUTANT SMOOTHENED AND METHODS OF USING THE SAME GENENTECH, INC. (US) 2012-02-16 — — US disclosed
US-8101610-B2 Blocking signals; anticancer agents GENENTECH, INC. (US) 2012-01-24 — — US disclosed
US-8101610-B2 Blocking signals; anticancer agents GENENTECH, INC. (US) 2012-01-24 — — US disclosed
US-8101610-B2 Blocking signals; anticancer agents GENENTECH, INC. (US) 2012-01-24 — — US disclosed
WO-2011028950-A1 MUTANT SMOOTHENED AND METHODS OF USING THE SAME GENENTECH, INC. (US) 2011-03-10 — — WO disclosed
US-20080269215-A1 Bisamide Inhibitors of Hedgehog Signaling GENENTECH INC. (US) 2008-10-30 — — US disclosed
US-20080269215-A1 Bisamide Inhibitors of Hedgehog Signaling GENENTECH INC. (US) 2008-10-30 — — US disclosed
US-20080269215-A1 Bisamide Inhibitors of Hedgehog Signaling GENENTECH INC. (US) 2008-10-30 — — US disclosed
WO-2007059157-A1 BISAMIDE INHIBITORS OF HEDGEHOG SIGNALING GENENTECH, INC. (US) 2007-05-24 — — WO 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-20150320723-A1 Use of Small Molecule Unfolder Protein Response Modulators to Treat Tumors With Active Sonic Hedgehog (SSH) Signaling Due To Smoothened (SMO) Mutation SMO, SHH, EIF3H SMO 1/4885HDAC1 2511/4885KCNQ3 4482/4885
US-20120039893-A1 MUTANT SMOOTHENED AND METHODS OF USING THE SAME SMO, SHH, GLI1 SMO 1/4885HDAC1 3398/4885KCNQ3 4146/4885
US-20080269215-A1 Bisamide Inhibitors of Hedgehog Signaling SHH, GLI1, SMO SMO 3/4885HDAC1 105/4885KCNQ3 3763/4885

“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.