SCHEMBL18017107

SCHEMBL18017107

Cc1ccnc(-c2cnn3c2CN(C(=O)OC(C)(C)C)CC3)c1

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ GRM5 P41594 1/20 0.41
▸ CCNK O75909 2/20 0.41
▸ CDK12 Q9NYV4 2/20 0.41
▸ CREBBP Q92793 1/20 0.39
▸ MAPT P10636 2/20 0.39
▸ POLB P06746 1/20 0.39
▸ LMNA P02545 1/20 0.39
▸ ESR2 Q92731 1/20 0.38
▸ NR1H2 P55055 2/20 0.38
▸ MAPK1 P28482 1/20 0.38
▸ MKNK1 Q9BUB5 1/20 0.38
▸ GPR119 Q8TDV5 3/20 0.38
▸ SYK P43405 1/20 0.38
▸ RET P07949 1/20 0.37
▸ SMARCA2 P51531 1/20 0.37
▸ SMARCA4 P51532 1/20 0.37
▸ PBRM1 Q86U86 1/20 0.37

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
SCHEMBL17925609 0.88 SYK (0.44) GRM5CCNKCDK12CREBBPMAPT
SCHEMBL17936821 0.83 GPR119 (0.39) CREBBPMAPTESR2MKNK1GPR119
SCHEMBL17936853 0.81 HPGDS (0.40) GRM5CREBBPPOLBNR1H2MKNK1
SCHEMBL17936867 0.81 CYP3A4 (0.40) CREBBPMAPTPOLBESR2MKNK1
SCHEMBL22615360 0.80 CREBBP (0.38) CREBBPMAPTPOLBLMNAESR2
SCHEMBL20159015 0.79 CKS1B (0.49) NR1H2MAPK1GPR119
SCHEMBL17936820 0.78 GPR119 (0.46) CREBBPMAPTPOLBNR1H2MAPK1
SCHEMBL30913152 0.78 POLB (0.40) MAPTPOLBESR2NR1H2MAPK1
SCHEMBL19781281 0.78 NR1H2 (0.42) MAPTPOLBLMNAESR2NR1H2
SCHEMBL17925972 0.77 CSNK1D (0.41) GRM5POLBNR1H2

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-9890167-B2 Pyrazine compounds for the treatment of infectious diseases HOFFMANN-LA ROCHE INC. (US) 2018-02-13 — — US disclosed
US-20160237090-A1 NOVEL PYRAZINE COMPOUNDS FOR THE TREATMENT OF INFECTIOUS DISEASES HOFFMANN-LA ROCHE INC. (US) 2016-08-18 — — 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-20160237090-A1 NOVEL PYRAZINE COMPOUNDS FOR THE TREATMENT OF INFECTIOUS DISEASES HAVCR2, NR1H4, ZC3HAV1 GRM5 1293/4885CCNK 3445/4885CDK12 1108/4885

“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.

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