SCHEMBL2114035

SCHEMBL2114035

O=C(NCc1ncccn1)[C@H]1CN=C(c2cncnc2)S1

nearest known ligand 0.32

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
AADAT Q8N5Z0 1/20 0.32
ALDH1A1 P00352 1/20 0.31
KDM4E B2RXH2 1/20 0.31
ROCK2 O75116 2/20 0.31
MAPK1 P28482 2/20 0.31
HPGD P15428 1/20 0.31
TSHR P16473 1/20 0.31
IKBKB O14920 1/20 0.30
JAK2 O60674 1/20 0.30
JAK1 P23458 1/20 0.30
TYK2 P29597 1/20 0.30
JAK3 P52333 1/20 0.30
ROCK1 Q13464 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
SCHEMBL2114037 1.00 AADAT (0.32) AADATALDH1A1KDM4EROCK2MAPK1
SCHEMBL2114030 1.00 AADAT (0.32) AADATALDH1A1KDM4EROCK2MAPK1
SCHEMBL3420423 0.90 CYP3A4 (0.35) ALDH1A1KDM4ETSHR
SCHEMBL3414907 0.78 L3MBTL1 (0.33) JAK2JAK1JAK3
SCHEMBL2114806 0.72 HCAR2 (0.35)
SCHEMBL2114802 0.72 HCAR2 (0.35)
SCHEMBL2114800 0.72 HCAR2 (0.35)
SCHEMBL3815854 0.67 HPGDS (0.46) ROCK2MAPK1TSHRROCK1
SCHEMBL2115909 0.64 KMO (0.44) ALDH1A1KDM4E
SCHEMBL2115911 0.64 KMO (0.44) ALDH1A1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9233951-B2 Heterocyclic compounds as pesticides BAYER INTELLECTUAL PROPERTY GMBH (DE) 2016-01-12 US disclosed
US-20120094837-A1 Novel Heterocyclic Compounds as Pesticides BAYER CROP SCIENCE AG (DE) 2012-04-19 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 (1 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-20120094837-A1 Novel Heterocyclic Compounds as Pesticides DDT, PTMS, ACHE AADAT 2080/4885ALDH1A1 2531/4885KDM4E 1038/4885

“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.