SCHEMBL405638

SCHEMBL405638

O=C(Nc1ccccc1)c1cnn2cnc(NCc3cccc(Cl)c3)cc12

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 4/20 0.47
SMN1; SMN2 Q16637 3/20 0.47
NPC1 O15118 3/20 0.47
NLRP3 Q96P20 1/20 0.47
EPHB3 P54753 3/20 0.44
HDAC3 O15379 1/20 0.43
HDAC1 Q13547 1/20 0.43
HDAC2 Q92769 1/20 0.43
HDAC6 Q9UBN7 1/20 0.43
SGMS2 Q8NHU3 1/20 0.43
KDR P35968 3/20 0.43
AURKA O14965 2/20 0.42
AURKB Q96GD4 2/20 0.42
ALDH1A1 P00352 1/20 0.42
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
KLF5 Q13887 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
TP53 P04637 2/20 0.41
KDM4E B2RXH2 1/20 0.41

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
SCHEMBL405637 0.81 EPHX2 (0.47) RAB9ANPC1TP53
SCHEMBL16460685 0.81 RAB9A (0.54) RAB9ASMN1; SMN2NPC1NLRP3EPHB3
SCHEMBL405792 0.78 EPHB3 (0.52) RAB9ASMN1; SMN2NPC1NLRP3EPHB3
SCHEMBL404803 0.73 NTRK1 (0.49) RAB9ASMN1; SMN2NPC1NLRP3EPHB3
SCHEMBL22955579 0.70 AURKA (0.56) RAB9ASMN1; SMN2NPC1EPHB3KDR
SCHEMBL405544 0.70 NTRK1 (0.54) RAB9ASMN1; SMN2NPC1NLRP3
SCHEMBL16460388 0.69 SMN1; SMN2 (0.48) RAB9ASMN1; SMN2NPC1NLRP3ALDH1A1
SCHEMBL403243 0.69 NTRK1 (0.68) RAB9ASMN1; SMN2NPC1AURKAAURKB
SCHEMBL402166 0.69 NTRK1 (0.51) RAB9ASMN1; SMN2NPC1NLRP3EPHB3
SCHEMBL404825 0.69 NTRK1 (0.54) RAB9ASMN1; SMN2NPC1NLRP3

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-8637526-B2 Pyrazolopyrimidine JAK inhibitor compounds and methods GENENTECH, INC. (US) 2014-01-28 US disclosed
US-20120022043-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH, INC. (US) 2012-01-26 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-20120022043-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS JAK2, JAK1, JAK3 RAB9A 869/4885SMN1; SMN2 2551/4885NPC1 2785/4885

“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.