SCHEMBL14801397

SCHEMBL14801397

COC1CC(NC(=O)O)CCN(c2c([N+](=O)[O-])cnn2C)C1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 2/20 0.38
PIM1 P11309 1/20 0.37
PIM3 Q86V86 1/20 0.37
PIM2 Q9P1W9 1/20 0.37
MAPT P10636 4/20 0.35
TDP1 Q9NUW8 2/20 0.35
PKM P14618 2/20 0.35
LMNA P02545 1/20 0.34
GAA P10253 1/20 0.34
CYP3A4 P08684 1/20 0.33
CYP2C9 P11712 1/20 0.33
ALDH1A1 P00352 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
SCHEMBL14800564 0.88 CKS1B (0.39) OPRK1PIM1PIM3PIM2CYP2C9
SCHEMBL14800752 0.86 PIM1 (0.36) OPRK1PIM1PIM3PIM2MAPT
SCHEMBL14800219 0.81 PIM1 (0.45) OPRK1PIM1PIM3PIM2MAPT
SCHEMBL16504578 0.81 MEN1 (0.40) OPRK1PIM1PIM3PIM2MAPT
SCHEMBL16504785 0.81 OPRK1 (0.43) OPRK1MAPTLMNAGAAALDH1A1
SCHEMBL28813851 0.80 GAA (0.35) OPRK1PKMGAACYP3A4CYP2C9
SCHEMBL27890421 0.79 OPRK1 (0.44) OPRK1MAPTTDP1PKMLMNA
SCHEMBL14801511 0.79 PIM1 (0.39) OPRK1PIM1MAPTTDP1PKM
SCHEMBL14801569 0.79 ABCC2 (0.38) OPRK1PIM1MAPTTDP1PKM
SCHEMBL27980115 0.79 GAA (0.35) OPRK1MAPTPKMLMNAGAA

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 OPRK1 757/4885PIM1 1/4885PIM3 3/4885
US-20140080801-A1 PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE PIM1, PIM2, PIM3 OPRK1 757/4885PIM1 1/4885PIM3 3/4885

“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.