SCHEMBL3646898

SCHEMBL3646898

O=CC(Nc1ccccc1)(Nc1ncc2cn[nH]c2n1)C(=O)O

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ROCK2 O75116 1/20 0.36
▸ ROCK1 Q13464 1/20 0.36
▸ RAB9A P51151 5/20 0.36
▸ NPC1 O15118 4/20 0.36
▸ JAK2 O60674 1/20 0.36
▸ BRAF P15056 1/20 0.34
▸ CDK2 P24941 3/20 0.33
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ ALOX15 P16050 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ MAPT P10636 4/20 0.32
▸ ALDH1A1 P00352 3/20 0.32
▸ HPGD P15428 1/20 0.32
▸ ALOX12 P18054 1/20 0.32
▸ HDAC6 Q9UBN7 1/20 0.32
▸ FLT3 P36888 2/20 0.32
▸ DAPK3 O43293 1/20 0.32
▸ PRKD3 O94806 1/20 0.32
▸ MAP4K4 O95819 1/20 0.32
▸ PAK4 O96013 1/20 0.32

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
SCHEMBL3415683 0.71 CDK2 (0.55) RAB9ANPC1JAK2CDK2MAPT
SCHEMBL5017650 0.71 NPC1 (0.55) RAB9ANPC1JAK2BRAFCDK2
SCHEMBL5013515 0.68 CCNE1 (0.50) ROCK2ROCK1RAB9ACDK2MAPT
SCHEMBL3651264 0.68 ROCK2 (0.43) ROCK2ROCK1RAB9ANPC1JAK2
SCHEMBL3651268 0.66 RAB9A (0.33) ROCK2ROCK1RAB9ANPC1JAK2
SCHEMBL5014078 0.66 SMN1; SMN2 (0.57) RAB9ANPC1SMN1; SMN2L3MBTL1MAPT
SCHEMBL5015389 0.65 DEGS1 (0.48) RAB9ANPC1CDK2ALDH1A1HDAC6
SCHEMBL31412961 0.62 ROCK2 (0.47) ROCK2ROCK1CDK2L3MBTL1AURKA
SCHEMBL6774592 0.61 MAPT (0.51) RAB9ANPC1SMN1; SMN2ALOX15MAPT
SCHEMBL80255 0.60 ROCK2 (0.43) ROCK2ROCK1RAB9ANPC1JAK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100249067-A1 Modulators of Mitotic Kinases BIOGEN IDEC MA INC. (US) 2010-09-30 — — 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-20100249067-A1 Modulators of Mitotic Kinases BUB1, BUB1B, CDK1 ROCK2 501/4885ROCK1 365/4885RAB9A 2076/4885

“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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