Sugi Predict

Sugi Predict / Compounds / SCHEMBL802704

SCHEMBL802704

SCHEMBL802704

Clc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)nc(C2CCCCC2)n1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GSK3A P49840 1/20 0.42
▸ GSK3B P49841 1/20 0.42
▸ TRPA1 O75762 1/20 0.41
▸ FADS1 O60427 2/20 0.39
▸ PDE5A O76074 2/20 0.39
▸ CYP1A2 P05177 3/20 0.39
▸ CLK4 Q9HAZ1 2/20 0.39
▸ RORC P51449 2/20 0.38
▸ ADRA2A P08913 2/20 0.37
▸ ABCB1 P08183 1/20 0.35
▸ CYP3A4 P08684 2/20 0.35
▸ CYP2D6 P10635 2/20 0.35
▸ CYP2C9 P11712 2/20 0.35
▸ CYP2C19 P33261 2/20 0.35
▸ MAPK1 P28482 1/20 0.35
▸ HSD17B10 Q99714 1/20 0.35
▸ TDP1 Q9NUW8 1/20 0.35
▸ MEN1 O00255 1/20 0.34
▸ USP2 O75604 1/20 0.34
▸ ALDH1A1 P00352 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
SCHEMBL801696 0.89 GSK3A (0.58) GSK3AGSK3BFADS1PDE5ARORC
SCHEMBL802691 0.88 GSK3A (0.46) GSK3AGSK3BTRPA1FADS1PDE5A
SCHEMBL805543 0.85 USP1 (0.49) GSK3AGSK3BPDE5ACYP1A2CLK4
SCHEMBL13925120 0.84 GSK3B (0.38) GSK3AGSK3BTRPA1FADS1PDE5A
SCHEMBL801672 0.82 ABCB1 (0.46) TRPA1FADS1CYP1A2RORCABCB1
SCHEMBL802316 0.82 FADS1 (0.41) GSK3AGSK3BTRPA1FADS1ADRA2A
SCHEMBL802369 0.77 GSK3A (0.63) GSK3AGSK3BFADS1PDE5ACYP1A2
SCHEMBL801678 0.77 GRM5 (0.45) TRPA1FADS1PDE5ACYP1A2CLK4
SCHEMBL802313 0.76 TRPA1 (0.48) GSK3BTRPA1FADS1CYP1A2CLK4
SCHEMBL802378 0.76 TRPA1 (0.43) GSK3AGSK3BTRPA1FADS1CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8633210-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 — — US disclosed
US-8633210-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 — — US disclosed
US-8524720-B2 Substituted N-(pyrazol-5-yl)-pyrrolo[3,2-D]pyrimidin-4-amine useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-03 — — US disclosed
US-8524720-B2 Substituted N-(pyrazol-5-yl)-pyrrolo[3,2-D]pyrimidin-4-amine useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-03 — — US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 — — US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 — — US disclosed
US-7951820-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-05-31 — — US disclosed
US-7951820-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-05-31 — — US disclosed
US-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-07 — — US disclosed
US-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-07 — — US disclosed
US-7691853-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-06 — — US disclosed
US-7691853-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-06 — — US disclosed
US-7473691-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-01-06 — — US disclosed
US-7473691-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-01-06 — — US disclosed
US-7390815-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-06-24 — — US disclosed
US-7390815-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-06-24 — — US disclosed
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2007-11-22 — — US disclosed
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2007-11-22 — — 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 (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-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, CDK3, GSK3A GSK3A 3/4885GSK3B 1/4885TRPA1 4368/4885
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 GSK3A 2/4885GSK3B 1/4885TRPA1 4786/4885
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors GSK3B, CDK3, GSK3A GSK3A 3/4885GSK3B 1/4885TRPA1 4368/4885

“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.