SCHEMBL14800431

SCHEMBL14800431

Cn1ncc([N+](=O)[O-])c1C#CCCNC(=O)OC(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GAA P10253 1/20 0.38
▸ CA12 O43570 5/20 0.35
▸ CA1 P00915 5/20 0.35
▸ CA2 P00918 5/20 0.35
▸ CA9 Q16790 5/20 0.35
▸ MMP1 P03956 1/20 0.35
▸ MMP13 P45452 1/20 0.35
▸ ADAM17 P78536 1/20 0.35
▸ ALDH1A1 P00352 1/20 0.35
▸ GFER P55789 1/20 0.35
▸ TDP1 Q9NUW8 1/20 0.34
▸ ADRA2A P08913 1/20 0.34
▸ DRD5 P21918 1/20 0.34
▸ DRD3 P35462 1/20 0.34
▸ P2RY6 Q15077 1/20 0.34
▸ BRD4 O60885 1/20 0.34
▸ MEN1 O00255 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ SCN9A Q15858 1/20 0.34
▸ CYP3A4 P08684 1/20 0.33

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
SCHEMBL14800646 0.84 GAA (0.45) GAATDP1MEN1KMT2ACYP3A4
SCHEMBL2518419 0.76 STK17B (0.46) GAACA12CA1CA2CA9
SCHEMBL30660331 0.74 TXNRD1 (0.44) GFERADRA2ADRD5DRD3P2RY6
SCHEMBL2518726 0.74 TDP1 (0.40) GAACA12CA1CA2CA9
SCHEMBL936924 0.73 PTPN11 (0.49) CA12CA1CA2CA9ALDH1A1
SCHEMBL29544458 0.73 GAA (0.40) GAACA12CA1CA2CA9
SCHEMBL18133987 0.72 MEN1 (0.43) GAAALDH1A1TDP1MEN1KMT2A
SCHEMBL14800382 0.70 DRD2 (0.48) ALDH1A1DRD3
SCHEMBL30300872 0.70 MAPT (0.48) ALDH1A1ADRA2ADRD5DRD3P2RY6
SCHEMBL25407920 0.69 TDP1 (0.45) CA12CA1CA2CA9TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9505746-B2 Pyrazol-4-yl-heterocyclyl-carboxamide compounds and methods of use GENENTECH, INC. (US) 2016-11-29 — — US disclosed
US-9505746-B2 Pyrazol-4-yl-heterocyclyl-carboxamide compounds and methods of use GENENTECH, INC. (US) 2016-11-29 — — US disclosed
US-9505746-B2 Pyrazol-4-yl-heterocyclyl-carboxamide compounds and methods of use GENENTECH, INC. (US) 2016-11-29 — — US disclosed
EP-2760857-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE F.HOFFMANN-LA ROCHE AG (CH) 2014-08-06 — — EP disclosed
US-20140080801-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2014-03-20 — — US disclosed
US-20140080801-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2014-03-20 — — US disclosed
US-20140080801-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2014-03-20 — — US disclosed
US-8614206-B2 Pyrazol-4-yl-heterocyclyl-carboxamide compounds and methods of use F. HOFFMANN-LA ROCHE AG (CH) 2013-12-24 — — US disclosed
WO-2013045461-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE F. HOFFMANN-LA ROCHE AG (CH) 2013-04-04 — — WO disclosed
US-20130079321-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2013-03-28 — — US disclosed
US-20130079321-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2013-03-28 — — 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 (2 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-20130079321-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE PIM1, PIM2, PIM3 GAA 1799/4885CA12 4485/4885CA1 3993/4885
US-20140080801-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE PIM1, PIM2, PIM3 GAA 1799/4885CA12 4485/4885CA1 3993/4885

“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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