SCHEMBL21840558

SCHEMBL21840558

CCOC(=O)c1cc2cnncn2c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 2/20 0.44
CYP2C9 P11712 1/20 0.44
CA12 O43570 3/20 0.42
CA1 P00915 3/20 0.42
CA2 P00918 3/20 0.42
CA7 P43166 3/20 0.42
CA9 Q16790 3/20 0.42
CA14 Q9ULX7 3/20 0.42
GRM5 P41594 6/20 0.41
CYP1A2 P05177 2/20 0.40
CYP2D6 P10635 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
ESR1 P03372 1/20 0.39
ESR2 Q92731 1/20 0.39
LMNA P02545 1/20 0.38
CYP3A4 P08684 1/20 0.38
MAOA P21397 1/20 0.38
KDM4E B2RXH2 1/20 0.38
POLB P06746 1/20 0.38
HPGD P15428 1/20 0.38

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
SCHEMBL27154339 0.78 GRM5 (0.47) CYP2C19CYP2C9CA12CA1CA2
SCHEMBL15083808 0.73 ESR1 (0.47) CYP2C19CYP2C9CA12CA1CA2
SCHEMBL17331946 0.73 CA12 (0.45) CA12CA1CA2CA7CA9
SCHEMBL16739572 0.72 ALDH1A1 (0.49) CYP2C19CYP2C9CA12CA1CA2
SCHEMBL17331633 0.72 KDM4E (0.55) CA12CA1CA2CA7CA9
SCHEMBL19389565 0.71 CA12 (0.46) CA12CA1CA2CA7CA9
SCHEMBL14457454 0.71 HPGD (0.44) CA12CA1CA2CA7CA9
SCHEMBL19389556 0.71 CYP2C9 (0.48) CYP2C19CYP2C9CA12CA1CA2
SCHEMBL25523619 0.71 MLLT1 (0.59) CA12CA1CA2CA7CA9
SCHEMBL31719126 0.70 GRM5 (0.45) CYP2C19CYP2C9CA12CA1CA2

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-10899774-B2 IRAK4 modulators GENENTECH, INC. (US) 2021-01-26 US disclosed
US-20200115388-A1 IRAK4 MODULATORS GENENTECH, INC. (US) 2020-04-16 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 (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-10899774-B2 IRAK4 modulators IRAK4, IRAK1, IRAK2 CYP2C19 3200/4885CYP2C9 3234/4885CA12 4862/4885
US-20200115388-A1 IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 CYP2C19 3200/4885CYP2C9 3234/4885CA12 4862/4885

“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.