SCHEMBL17778607

SCHEMBL17778607

CCc1ccnc(C(F)F)c1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.52
NOS1 P29475 1/20 0.52
NOS2 P35228 1/20 0.52
SMARCA2 P51531 1/20 0.37
AAK1 Q2M2I8 13/20 0.35
CIT O14578 3/20 0.35
GAK O14976 3/20 0.35
MKNK1 Q9BUB5 3/20 0.35
BMP2K Q9NSY1 3/20 0.35
CYP3A4 P08684 2/20 0.35
PRKG2 Q13237 2/20 0.35
ROCK2 O75116 1/20 0.35
PKN2 Q16513 1/20 0.35
LOXL2 Q9Y4K0 1/20 0.34
MKNK2 Q9HBH9 2/20 0.34
GSK3A P49840 1/20 0.34
SLC6A2 P23975 2/20 0.33
KCNH2 Q12809 2/20 0.33
LATS2 Q9NRM7 1/20 0.33
ABCG2 Q9UNQ0 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
SCHEMBL2737265 0.82 NOS3 (0.53) NOS3NOS1NOS2LOXL2CHRNA7
SCHEMBL17000207 0.81 SMARCA2 (0.39) SMARCA2AAK1CITGAKMKNK1
SCHEMBL30398944 0.80 LOXL2 (0.57) SMARCA2AAK1CITGAKMKNK1
SCHEMBL17372392 0.80 LOXL2 (0.57) SMARCA2AAK1CITGAKMKNK1
Hydrochloric Acid SCHEMBL15757016 0.78 LOXL2 (0.55) SMARCA2AAK1CITGAKMKNK1
Hydrochloric Acid SCHEMBL1287818 0.78 SMARCA2 (0.40) SMARCA2AAK1CITGAKMKNK1
SCHEMBL6636590 0.78 NOS3 (0.50) NOS3NOS1NOS2TRPA1SMYD3
SCHEMBL20889614 0.78 NOS3 (0.55) NOS3NOS1NOS2LOXL2SLC6A2
SCHEMBL6640934 0.78 NOS3 (0.50) NOS3NOS1NOS2TRPA1SMYD3
SCHEMBL17981906 0.77 SMARCA2 (0.39) SMARCA2AAK1CITGAKMKNK1

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-20220056037-A1 CYCLIN-DEPENDENT KINASE INHIBITORS SPV THERAPEUTICS INC. 2022-02-24 US disclosed
US-20210052556-A1 SUBSTITUTED THIAZOLO-PYRIDINE COMPOUNDS AS MALT1 INHIBITORS LUPIN LTD (IN) 2021-02-25 US disclosed
EP-2900660-B1 HERBICIDAL AND FUNGICIDAL 3-HETEROARYLISOXAZOLIN-5-CARBOXAMIDES AND 3-HETEROARYLISOXAZOLIN-5-THIOAMIDES BAYER CROPSCIENCE AG (DE) 2018-01-17 EP disclosed
EP-2900644-B1 HERBICIDAL AND FUNGICIDAL 5-OXY-SUBSTITUTED 3-PHENYLISOXAZOLIN-5-CARBOXAMIDES AND 5-OXY-SUBSTITUTED 3-PHENYLISOXAZOLIN-5-THIOAMIDES BAYER CROPSCIENCE AG (DE) 2016-09-21 EP disclosed
WO-2016079711-A1 SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2016-05-26 WO disclosed
WO-2016079709-A1 SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2016-05-26 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-20210052556-A1 SUBSTITUTED THIAZOLO-PYRIDINE COMPOUNDS AS MALT1 INHIBITORS MALT1, PTP4A1, PTPRO NOS3 1829/4885NOS1 1344/4885NOS2 3049/4885
US-20220056037-A1 CYCLIN-DEPENDENT KINASE INHIBITORS CDK2, CDK1, CCNK NOS3 3916/4885NOS1 3767/4885NOS2 3764/4885

“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.