SCHEMBL14800754

SCHEMBL14800754

O=C(O)NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CCC1O

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PIM1 P11309 8/20 0.38
GPR174 Q9BXC1 2/20 0.32
ALDH1A1 P00352 4/20 0.32
LMNA P02545 1/20 0.31
HPGD P15428 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
MAPT P10636 2/20 0.31
TDP1 Q9NUW8 1/20 0.31
CRHBP P24387 1/20 0.31
CRHR2 Q13324 1/20 0.31
POLB P06746 1/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31

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
SCHEMBL14800930 0.86 RET (0.37) PIM1GPR174MAPTTDP1
SCHEMBL14800929 0.86 RET (0.37) PIM1GPR174MAPTTDP1
SCHEMBL14800911 0.81 GAA (0.37) HPGDMAPTPOLBCYP2C9
SCHEMBL14800207 0.81 GAA (0.37) HPGDMAPTPOLBCYP2C9
SCHEMBL14800664 0.81 GAA (0.37) HPGDMAPTPOLBCYP2C9
SCHEMBL14800205 0.81 GAA (0.37) HPGDMAPTPOLBCYP2C9
SCHEMBL14800665 0.81 GAA (0.37) HPGDMAPTPOLBCYP2C9
SCHEMBL14800598 0.80 PIM1 (0.34) PIM1
SCHEMBL14803069 0.80 PIM1 (0.34) PIM1
SCHEMBL14801754 0.79 PIM1 (0.46) PIM1ALDH1A1LMNAMAPTPOLB

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-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-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

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 PIM1 1/4885GPR174 2077/4885ALDH1A1 1462/4885
US-20140080801-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE PIM1, PIM2, PIM3 PIM1 1/4885GPR174 2077/4885ALDH1A1 1462/4885

“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.