Sugi Predict

Sugi Predict / Compounds / SCHEMBL3074761

SCHEMBL3074761

SCHEMBL3074761

[2H]C1([2H])Oc2ccc(OC([2H])([2H])[C@@H]3CN(C)CC[C@H]3c3ccc(F)cc3)cc2O1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ L3MBTL1 Q9Y468 1/20 0.51
▸ CYP3A4 P08684 4/20 0.47
▸ TP53 P04637 2/20 0.47
▸ CYP1A2 P05177 2/20 0.47
▸ CYP2D6 P10635 2/20 0.47
▸ GRK2 P25098 2/20 0.47
▸ HTR1A P08908 2/20 0.47
▸ ALDH1A1 P00352 1/20 0.47
▸ CYP2C9 P11712 1/20 0.47
▸ HSD17B10 Q99714 1/20 0.47
▸ NPC1 O15118 1/20 0.47
▸ CACNA1F O60840 1/20 0.47
▸ MPO P05164 1/20 0.47
▸ ADRB2 P07550 1/20 0.47
▸ CHRM2 P08172 1/20 0.47
▸ CHRM4 P08173 1/20 0.47
▸ ABCB1 P08183 1/20 0.47
▸ CHRM5 P08912 1/20 0.47
▸ ADORA3 P0DMS8 1/20 0.47
▸ CHRM1 P11229 1/20 0.47

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
SCHEMBL3073046 0.91 L3MBTL1 (0.61) L3MBTL1CYP3A4TP53CYP1A2CYP2D6
SCHEMBL12538358 0.91 L3MBTL1 (0.61) L3MBTL1CYP3A4TP53CYP1A2CYP2D6
SCHEMBL12538449 0.88 CYP3A4 (0.47) L3MBTL1CYP3A4TP53CYP1A2CYP2D6
SCHEMBL16230593 0.86 L3MBTL1 (0.49) L3MBTL1CYP3A4TP53CYP1A2CYP2D6
SCHEMBL7957720 0.83 L3MBTL1 (0.70) L3MBTL1CYP3A4TP53CYP1A2CYP2D6
SCHEMBL30589885 0.83 L3MBTL1 (0.70) L3MBTL1CYP3A4TP53CYP1A2CYP2D6
SCHEMBL19236199 0.83 L3MBTL1 (0.70) L3MBTL1CYP3A4TP53CYP1A2CYP2D6
SCHEMBL9526894 0.83 L3MBTL1 (0.70) L3MBTL1CYP3A4TP53CYP1A2CYP2D6
SCHEMBL3065535 0.82 L3MBTL1 (0.46) L3MBTL1CYP3A4TP53CYP1A2CYP2D6
Hydrochloric Acid SCHEMBL3063057 0.81 L3MBTL1 (0.49) L3MBTL1CYP3A4TP53CYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150196544-A1 NOVEL BENZO[d][1,3]-DIOXOL DERIVATIVES CONCERT PHARMACEUTICALS, INC. 2015-07-16 — — US disclosed
US-20140018390-A1 DEUTERATED BENZO[D][1,3]-DIOXOL DERIVATIVES CONCERT PHARMACEUTICALS, INC. (US) 2014-01-16 — — US disclosed
US-8450492-B2 Deuterated benzo[D][1,3]-dioxol derivatives CONCERT PHARMACEUTICALS, INC. (US) 2013-05-28 — — US disclosed
US-20100222589-A1 DEUTERATED BENZO[D][1,3]-DIOXOL DERIVATIVES CONCERT PHARMACEUTICALS INC. 2010-09-02 — — US disclosed
US-7678914-B2 Deuterated benzo[D][1,3]-dioxol derivatives CONCERT PHARMACEUTICALS INC. (US) 2010-03-16 — — US disclosed
US-20090143432-A1 Synthesis of deuterated catechols and benzo[D][1,3]dioxoles and derivatives thereof CONCERT PHARMACEUTICALS, INC. (US) 2009-06-04 — — US disclosed
US-20080033011-A1 NOVEL BENZO[D][1,3]-DIOXOL DERIVATIVES CONCERT PHARMACEUTICALS INC. (US) 2008-02-07 — — US disclosed
US-20070191432-A1 Novel benzo[D][1,3]-dioxol derivatives CONCERT PHARMACEUTICALS INC. (US) 2007-08-16 — — 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 (6 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-20080033011-A1 NOVEL BENZO[D][1,3]-DIOXOL DERIVATIVES TPH1, TPH2, HTR5A L3MBTL1 4074/4885CYP3A4 153/4885TP53 4789/4885
US-20140018390-A1 DEUTERATED BENZO[D][1,3]-DIOXOL DERIVATIVES TPH1, HTR1D, DRD1 L3MBTL1 3835/4885CYP3A4 337/4885TP53 4840/4885
US-20100222589-A1 DEUTERATED BENZO[D][1,3]-DIOXOL DERIVATIVES TPH1, HTR1D, DRD1 L3MBTL1 3835/4885CYP3A4 337/4885TP53 4840/4885
US-20090143432-A1 Synthesis of deuterated catechols and benzo[D][1,3]dioxoles and derivatives thereof COMT, DRD2, DRD3 L3MBTL1 3072/4885CYP3A4 160/4885TP53 3644/4885
US-20070191432-A1 Novel benzo[D][1,3]-dioxol derivatives TPH1, HTR1D, HTR1A L3MBTL1 4082/4885CYP3A4 269/4885TP53 4845/4885
US-20150196544-A1 NOVEL BENZO[d][1,3]-DIOXOL DERIVATIVES TPH1, HTR1D, HTR1A L3MBTL1 4082/4885CYP3A4 269/4885TP53 4845/4885

“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.