Sugi Predict

Sugi Predict / Compounds / SCHEMBL801780

SCHEMBL801780

SCHEMBL801780

Clc1ccccc1-c1nnc(-c2ccccc2)c(Nc2n[nH]c3ccccc23)n1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TRPA1 O75762 1/20 0.45
▸ ALDH1A1 P00352 5/20 0.43
▸ ALPL P05186 2/20 0.43
▸ HPGD P15428 2/20 0.43
▸ MAPK10 P53779 2/20 0.43
▸ GAA P10253 2/20 0.43
▸ KDM4E B2RXH2 2/20 0.43
▸ IDO1 P14902 2/20 0.43
▸ TTK P33981 1/20 0.43
▸ MEN1 O00255 4/20 0.43
▸ KMT2A Q03164 4/20 0.43
▸ TDP1 Q9NUW8 2/20 0.43
▸ MAPT P10636 2/20 0.43
▸ NPSR1 Q6W5P4 1/20 0.43
▸ FADS1 O60427 1/20 0.43
▸ CYP1A2 P05177 5/20 0.41
▸ CYP3A4 P08684 4/20 0.41
▸ CYP2D6 P10635 4/20 0.41
▸ CYP2C19 P33261 4/20 0.41
▸ CYP2C9 P11712 3/20 0.41

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
SCHEMBL801745 0.84 USP1 (0.47) ALDH1A1ALPLHPGDMAPK10GAA
SCHEMBL786005 0.81 CYP1A2 (0.60) TRPA1ALDH1A1HPGDMEN1KMT2A
SCHEMBL801775 0.81 TRPA1 (0.44) TRPA1ALDH1A1KDM4EMEN1KMT2A
SCHEMBL802368 0.77 TRPA1 (0.47) TRPA1ALDH1A1MAPK10MEN1KMT2A
SCHEMBL786350 0.77 TRPA1 (0.47) TRPA1ALDH1A1MEN1KMT2ATDP1
SCHEMBL801790 0.77 USP1 (0.49) ALDH1A1HPGDKDM4EMEN1KMT2A
SCHEMBL785408 0.75 ABCG2 (0.45) TRPA1ALDH1A1MEN1KMT2ATDP1
SCHEMBL13107247 0.75 TRPA1 (0.45) TRPA1ALDH1A1MEN1KMT2ATDP1
SCHEMBL802028 0.74 TRPA1 (0.52) TRPA1ALDH1A1ALPLHPGDMAPK10
SCHEMBL786445 0.73 CYP1A2 (0.57) TRPA1ALDH1A1HPGDMEN1KMT2A

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 TRPA1 4368/4885ALDH1A1 4625/4885ALPL 4595/4885
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 TRPA1 4786/4885ALDH1A1 4768/4885ALPL 3952/4885
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors GSK3B, CDK3, GSK3A TRPA1 4368/4885ALDH1A1 4625/4885ALPL 4595/4885

“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.