Sugi Predict

Sugi Predict / Compounds / SCHEMBL541983

SCHEMBL541983

SCHEMBL541983

O=C(c1cnc(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 1/20 0.39
▸ ALOX5AP P20292 3/20 0.36
▸ FEN1 P39748 3/20 0.36
▸ SPR P35270 1/20 0.34
▸ SCN9A Q15858 1/20 0.34
▸ NFKB1 P19838 5/20 0.33
▸ JUN P05412 4/20 0.33
▸ NFKB2 Q00653 4/20 0.33
▸ RELA Q04206 4/20 0.33
▸ SCD O00767 1/20 0.33
▸ GABRA5 P31644 1/20 0.32
▸ CNR2 P34972 3/20 0.31
▸ MAPT P10636 1/20 0.31
▸ CYP1A2 P05177 1/20 0.31
▸ CYP3A4 P08684 1/20 0.31
▸ CYP2D6 P10635 1/20 0.31
▸ CYP2C9 P11712 1/20 0.31
▸ CYP2C19 P33261 1/20 0.31
▸ VNN1 O95497 1/20 0.30
▸ GAA P10253 1/20 0.30

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
SCHEMBL541598 0.95 CXCR4 (0.36) CXCR4ALOX5APFEN1SPRSCN9A
SCHEMBL15397203 0.94 CXCR4 (0.37) CXCR4ALOX5APFEN1SPRSCN9A
SCHEMBL541984 0.92 CXCR4 (0.39) CXCR4NFKB1JUNNFKB2RELA
SCHEMBL15397190 0.92 CXCR4 (0.35) CXCR4ALOX5APFEN1SPRSCN9A
SCHEMBL541473 0.91 CXCR4 (0.36) CXCR4ALOX5APFEN1SPRSCN9A
SCHEMBL541599 0.88 CXCR4 (0.36) CXCR4NFKB1JUNNFKB2RELA
SCHEMBL15397201 0.87 CXCR4 (0.34) CXCR4ALOX5APFEN1SCD
SCHEMBL541577 0.87 LRRK2 (0.40) CXCR4VNN1
SCHEMBL542021 0.85 CXCR4 (0.38) CXCR4ALOX5APFEN1SPRSCN9A
SCHEMBL6521507 0.85 HDAC3 (0.41) CXCR4ALOX5APFEN1SPRSCN9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130310373-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2013-11-21 — — US claimed
US-8524727-B2 Pyrimidine compound ASTELLAS PHARMA INC. (JP) 2013-09-03 — — US claimed
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
US-8524727-B2 Pyrimidine compound ASTELLAS PHARMA INC. (JP) 2013-09-03 — — US disclosed
US-20110053912-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2011-03-03 — — US disclosed
US-20110053912-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2011-03-03 — — US disclosed
WO-2010113834-A1 PYRIMIDINE COMPOUND アステラス製薬株式会社 (JP) 2010-10-07 — — WO 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 CXCR4 350/4885ALOX5AP 407/4885FEN1 4524/4885
US-20130310373-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 CXCR4 206/4885ALOX5AP 493/4885FEN1 4573/4885

“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.