SCHEMBL1555097

SCHEMBL1555097

CC(C)Cn1ncc(Br)c1-c1ccc(F)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 3/20 0.44
ALDH1A1 P00352 2/20 0.40
HPGD P15428 2/20 0.40
TSHR P16473 2/20 0.40
KDM4E B2RXH2 1/20 0.40
HSD17B10 Q99714 1/20 0.40
APOBEC3G Q9HC16 1/20 0.40
HTR2A P28223 3/20 0.38
HTR2C P28335 3/20 0.38
PGR P06401 1/20 0.36
NR3C2 P08235 1/20 0.36
AR P10275 1/20 0.36
RIPK3 Q9Y572 1/20 0.36
GRM2 Q14416 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
NPC1 O15118 2/20 0.36
S1PR4 O95977 1/20 0.36
LMNA P02545 1/20 0.36
MAPT P10636 1/20 0.36
PPARG P37231 1/20 0.36

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
SCHEMBL3489017 0.88 S1PR1 (0.37) S1PR1ALDH1A1HPGDTSHRHTR2A
SCHEMBL1554402 0.83 TSHR (0.44) S1PR1ALDH1A1HPGDTSHRKDM4E
SCHEMBL1647324 0.79 S1PR1 (0.60) S1PR1ALDH1A1RIPK3SMN1; SMN2NPC1
SCHEMBL3488671 0.78 NR1H2 (0.35) S1PR1ALDH1A1HPGDTSHRHTR2A
SCHEMBL3488999 0.77 NPSR1 (0.36) S1PR1ALDH1A1HPGDTSHRSMN1; SMN2
SCHEMBL3490180 0.77 MAPK14 (0.39) S1PR1ALDH1A1HPGDTSHRHTR2A
SCHEMBL3487972 0.77 MAPK14 (0.43) S1PR1ALDH1A1HPGDTSHRKDM4E
SCHEMBL3488724 0.77 ALDH1A1 (0.52) S1PR1ALDH1A1HPGDTSHRHTR2A
SCHEMBL1555207 0.77 MAPK14 (0.40) S1PR1ALDH1A1HPGDTSHRHSD17B10
SCHEMBL1556865 0.76 HTR2A (0.48) HTR2AHTR2CGPR55MAPK13MAPK12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2784072-A1 3-PHENYL-4-PYRI(MI)DINYL-1H-PYRAZOLES AND THEIR USE AS FUNGICIDES Bayer CropScience AG (DE) 2014-10-01 EP disclosed
EP-2784070-A1 3-PHENYL-4-PYRI(MI)DINYL-1H-PYRAZOLES AND THEIR USE AS FUNGICIDES Bayer CropScience AG (DE) 2014-10-01 EP disclosed
EP-2784071-A1 3-PHENYL-4-PYRI(MI)DINYL-1H-PYRAZOLES AND THEIR USE AS FUNGICIDES Bayer CropScience AG (DE) 2014-10-01 EP disclosed
EP-2784073-A1 3-PHENYL-4-PYRI(MI)DINYL-1H-PYRAZOLES AND THEIR USE AS FUNGICIDES Bayer CropScience AG (DE) 2014-10-01 EP disclosed
US-20130281455-A1 Phenylpyri(mi)dinylazoles BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-10-24 US disclosed
CN-102834387-A Phenylpyri(mi)dinylpyrazoles and their use as fungicides BAYER CROPSCIENCE AG 2012-12-19 CN disclosed
EP-2486031-A2 Phenylpyri(mi)dinylpyrazoles and their use as fungicides Bayer CropScience AG (DE) 2012-08-15 EP disclosed
US-20110183978-A1 Phenylpyri(mi)dinylazoles BAYER CROPSCIENCE AG (DE) 2011-07-28 US disclosed
WO-2011042389-A2 PHENYLPYRI(MI)DINYLAZOLES BAYER CROPSCIENCE AG (DE) 2011-04-14 WO disclosed
EP-2308866-A1 Phenylpyri(mi)dinylpyrazoles and their use as fungicides Bayer CropScience AG (DE) 2011-04-13 EP disclosed
EP-2308866-A1 Phenylpyri(mi)dinylpyrazoles and their use as fungicides Bayer CropScience AG (DE) 2011-04-13 EP 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-20130281455-A1 Phenylpyri(mi)dinylazoles PIR, PIN4, PNN S1PR1 4802/4885ALDH1A1 516/4885HPGD 1244/4885
US-20110183978-A1 Phenylpyri(mi)dinylazoles PIR, PIN4, PNN S1PR1 4802/4885ALDH1A1 516/4885HPGD 1244/4885

“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.