SCHEMBL541685

SCHEMBL541685

O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(NC2CCCCC2)nc1C(F)(F)F

nearest known ligand 0.65

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NFKB1 P19838 10/20 0.65
ATF1 P18846 8/20 0.65
CNR2 P34972 7/20 0.54
CYP3A4 P08684 5/20 0.54
CYP2C9 P11712 5/20 0.54
CYP2C19 P33261 5/20 0.54
XPO1 O14980 4/20 0.54
JUN P05412 3/20 0.54
NFKB2 Q00653 3/20 0.54
RELA Q04206 3/20 0.54
CYP2D6 P10635 3/20 0.53
CYP1A2 P05177 3/20 0.52

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
SCHEMBL3379898 0.82 CNR2 (0.64) NFKB1ATF1CNR2CYP3A4CYP2C9
SCHEMBL8557809 0.81 NFKB1 (0.75) NFKB1ATF1CNR2CYP3A4CYP2C9
SCHEMBL3380654 0.80 CNR2 (0.64) NFKB1ATF1CNR2CYP3A4CYP2C9
SCHEMBL13015051 0.80 CNR2 (0.53) NFKB1ATF1CNR2CYP3A4CYP2C9
SCHEMBL8542065 0.78 ATF1 (0.69) NFKB1ATF1CNR2CYP3A4CYP2C9
SCHEMBL3379653 0.77 CNR2 (0.83) CNR2CYP3A4CYP2C9CYP2C19CYP2D6
SCHEMBL13503332 0.76 CNR2 (0.57) NFKB1ATF1CNR2CYP3A4CYP2C9
SCHEMBL3382659 0.76 CNR2 (0.75) CNR2CYP3A4CYP2C9CYP2C19CYP2D6
SCHEMBL3377491 0.76 CNR2 (0.75) CNR2CYP3A4CYP2C9CYP2C19CYP2D6
SCHEMBL13503393 0.76 CNR2 (0.57) NFKB1ATF1CNR2CYP3A4CYP2C9

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
EP-2415765-A1 PYRIMIDINE COMPOUND Astellas Pharma Inc. (JP) 2012-02-08 EP claimed
US-20110053912-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2011-03-03 US claimed
US-20130310373-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2013-11-21 US disclosed
US-8524727-B2 Pyrimidine compound ASTELLAS PHARMA INC. (JP) 2013-09-03 US disclosed
EP-2415765-A1 PYRIMIDINE COMPOUND Astellas Pharma Inc. (JP) 2012-02-08 EP disclosed
US-20110053912-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2011-03-03 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-20110053912-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 NFKB1 2708/4885ATF1 1914/4885CNR2 1/4885
US-20130310373-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 NFKB1 2619/4885ATF1 2281/4885CNR2 1/4885

“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.