SCHEMBL2521992

SCHEMBL2521992

Cn1ncc([N+](=O)[O-])c1NCCCNC(=O)O

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ GAA P10253 2/20 0.49
▸ PKM P14618 2/20 0.43
▸ CYP3A4 P08684 1/20 0.43
▸ CYP2C9 P11712 1/20 0.43
▸ MEN1 O00255 5/20 0.43
▸ KMT2A Q03164 5/20 0.43
▸ ALDH1A1 P00352 2/20 0.40
▸ POLB P06746 1/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ HPGD P15428 1/20 0.40
▸ HTT P42858 1/20 0.39
▸ TDP1 Q9NUW8 1/20 0.39
▸ GLA P06280 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ MAPT P10636 1/20 0.38

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
SCHEMBL2518419 0.83 STK17B (0.46) GAACYP3A4MEN1KMT2ATDP1
SCHEMBL18131240 0.78 GAA (0.51) GAAPKMCYP3A4CYP2C9MEN1
SCHEMBL2523126 0.77 GAA (0.44) GAAPKMCYP3A4CYP2C9MEN1
SCHEMBL14800646 0.72 GAA (0.45) GAAPKMCYP3A4CYP2C9MEN1
SCHEMBL3764898 0.70 ALDH1A1 (0.51) GAAPKMMEN1KMT2AALDH1A1
SCHEMBL15153756 0.69 LMNA (0.37) GAAMEN1KMT2AALDH1A1POLB
SCHEMBL10551830 0.68 L3MBTL1 (0.43) GAAPKMMEN1KMT2AALDH1A1
SCHEMBL1949224 0.68 HPGD (0.50) PKMMEN1KMT2AALDH1A1POLB
SCHEMBL1949226 0.68 HPGD (0.50) PKMMEN1KMT2AALDH1A1POLB
SCHEMBL19665590 0.68 PIN1 (0.51) ALDH1A1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9573943-B2 Pyrazol-4-yl-heterocyclyl-carboxamide compounds and methods of use GENENTECH, INC. (US) 2017-02-21 — — US disclosed
US-20140128376-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2014-05-08 — — US disclosed
US-8669361-B2 Pyrazol-4-yl-heterocyclyl-carboxamide compounds and methods of use F. HOFFMANN-LA ROCHE AG (CH) 2014-03-11 — — US disclosed
US-20130203732-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2013-08-08 — — US disclosed
US-8436001-B2 Pyrazol-4-yl-heterocyclyl-carboxamide compounds and methods of use F. HOFFMANN-LA ROCHE AG (CH) 2013-05-07 — — US disclosed
US-20110251176-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE GENENTECH, INC. 2011-10-13 — — 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-20140128376-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE PIM1, PIM2, PIM3 GAA 1993/4885PKM 12/4885CYP3A4 1104/4885
US-20110251176-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE PIM1, PIM2, PIM3 GAA 1993/4885PKM 12/4885CYP3A4 1104/4885
US-20130203732-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE PIM1, PIM2, PIM3 GAA 1993/4885PKM 12/4885CYP3A4 1104/4885

“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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