SCHEMBL2330837

SCHEMBL2330837

COc1ccc2c(=O)c(-c3ccc(C#N)cc3)c(C)sc2c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CLK1 P49759 1/20 0.44
▸ MAPT P10636 2/20 0.42
▸ CYP3A4 P08684 1/20 0.42
▸ ALOX15 P16050 1/20 0.42
▸ CNR1 P21554 1/20 0.42
▸ CASP1 P29466 1/20 0.42
▸ CNR2 P34972 1/20 0.42
▸ CASP7 P55210 1/20 0.42
▸ SMN1; SMN2 Q16637 1/20 0.42
▸ ESR1 P03372 1/20 0.41
▸ CA1 P00915 3/20 0.41
▸ CA2 P00918 3/20 0.41
▸ ALDH1A1 P00352 3/20 0.40
▸ CYP1A2 P05177 1/20 0.40
▸ CYP2C9 P11712 1/20 0.40
▸ CYP2C19 P33261 1/20 0.40
▸ L3MBTL1 Q9Y468 2/20 0.39
▸ KDM4E B2RXH2 1/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ RAB9A P51151 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
SCHEMBL2331734 0.82 ESR1 (0.56) ESR1CA2ALDH1A1KDM4E
SCHEMBL2332170 0.80 CA1 (0.47) MAPTCA1CA2ALDH1A1L3MBTL1
SCHEMBL13367155 0.77 NPC1 (0.59) CLK1MAPTALDH1A1L3MBTL1KDM4E
SCHEMBL1194210 0.75 TDP1 (0.56) MAPTALOX15CNR1CNR2SMN1; SMN2
SCHEMBL14138163 0.74 HRH3 (0.40) CLK1MAPTESR1
SCHEMBL30017661 0.72 KDM4E (0.67) MAPTSMN1; SMN2CA2ALDH1A1L3MBTL1
SCHEMBL13338880 0.72 KDM4E (0.67) MAPTSMN1; SMN2CA2ALDH1A1L3MBTL1
SCHEMBL2330959 0.72 HPGD (0.48) MAPTSMN1; SMN2CA2ALDH1A1L3MBTL1
SCHEMBL17040022 0.72 CLK1 (0.55) CLK1MAPTCYP3A4ALOX15CNR1
SCHEMBL5805363 0.71 TUBB4A (0.65) MAPTCYP3A4ALOX15CNR1CASP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9707212-B2 S-nitrosoglutathione reductase inhibitors NIVALIS THERAPEUTICS, INC. (US) 2017-07-18 — — US disclosed
US-20160045478-A1 Novel S-Nitrosoglutathione Reductase Inhibitors N30 PHARMACEUTICALS, LLC 2016-02-18 — — US disclosed
EP-2533638-B1 NOVEL S-NITROSOGLUTATHIONE REDUCTASE INHIBITORS NIVALIS THERAPEUTICS INC (US) 2016-02-10 — — EP disclosed
US-9187447-B2 S-nitrosoglutathione reductase inhibitors NIVALIS THERAPEUTICS, INC. (US) 2015-11-17 — — US disclosed
US-20140275185-A1 Novel S-Nitrosoglutathione Reductase Inhibitors N30 PHARMACEUTICALS, INC. (US) 2014-09-18 — — US disclosed
US-8759548-B2 S-nitrosoglutathione reductase inhibitors N30 PHARMACEUTICALS, INC. (US) 2014-06-24 — — US disclosed
EP-2533638-A1 NOVEL S-NITROSOGLUTATHIONE REDUCTASE INHIBITORS N30 Pharmaceuticals, Inc. (US) 2012-12-19 — — EP disclosed
US-20120289555-A1 Novel S-Nitrosoglutathione Reductase Inhibitors N30 PHARMACEUTICALS, LLC (US) 2012-11-15 — — US disclosed
WO-2011100433-A1 NOVEL S-NITROSOGLUTATHIONE REDUCTASE INHIBITORS N30 PHARMACEUTICALS, LLC (US) 2011-08-18 — — 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-20120289555-A1 Novel S-Nitrosoglutathione Reductase Inhibitors GSR, GRHPR, POR CLK1 4276/4885MAPT 3463/4885CYP3A4 263/4885
US-20160045478-A1 Novel S-Nitrosoglutathione Reductase Inhibitors GSR, GRHPR, POR CLK1 4276/4885MAPT 3463/4885CYP3A4 263/4885
US-20140275185-A1 Novel S-Nitrosoglutathione Reductase Inhibitors GSR, GRHPR, POR CLK1 4276/4885MAPT 3463/4885CYP3A4 263/4885

“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.

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