SCHEMBL10072307

SCHEMBL10072307

CC(C)[C@@H](Nc1ccnc(-c2ccc3ncsc3c2)n1)C(=O)NCC(F)(F)F

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 1/20 0.41
PFKFB3 Q16875 11/20 0.39
IRAK4 Q9NWZ3 3/20 0.39
DYRK2 Q92630 1/20 0.38
TAS1R3 Q7RTX0 1/20 0.36
TAS1R1 Q7RTX1 1/20 0.36
CYP11B2 P19099 1/20 0.36
MEN1 O00255 1/20 0.36
NPC1 O15118 1/20 0.36
POLB P06746 1/20 0.36
RAB9A P51151 1/20 0.36
KMT2A Q03164 1/20 0.36

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
SCHEMBL10044786 0.87 ROCK2 (0.38) ROCK2IRAK4NPC1RAB9A
SCHEMBL10072598 0.87 PI4KA (0.44) ROCK2
SCHEMBL10072602 0.85 PIK3CA (0.46)
SCHEMBL10044653 0.84 JAK3 (0.40) ROCK2IRAK4TAS1R3TAS1R1NPC1
SCHEMBL10072356 0.84 ROCK2 (0.38) ROCK2
SCHEMBL10072308 0.83 ATM (0.36) ROCK2MEN1NPC1POLBRAB9A
SCHEMBL10044783 0.82 ROCK2 (0.42) ROCK2IRAK4DYRK2TAS1R3TAS1R1
SCHEMBL10072529 0.80 CLK4 (0.47) MEN1NPC1KMT2A
SCHEMBL10044760 0.80 CLK4 (0.41) MEN1KMT2A
SCHEMBL13305844 0.80 CLK4 (0.48) MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140221336-A1 COMPOUNDS USEFUL AS INHIBITORS OF JANUS KINASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-07 US disclosed
US-20120157429-A1 COMPOUNDS USEFUL AS INHIBITORS OF JANUS KINASES VERTEX PHARMACEUTICALS INCORPORATED 2012-06-21 US disclosed
US-20100160287-A1 COMPOUNDS USEFUL AS INHIBITORS OF JANUS KINASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-06-24 US disclosed
US-20100160287-A1 COMPOUNDS USEFUL AS INHIBITORS OF JANUS KINASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-06-24 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 (3 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-20120157429-A1 COMPOUNDS USEFUL AS INHIBITORS OF JANUS KINASES JAK2, JAK1, JAK3 ROCK2 244/4885PFKFB3 916/4885IRAK4 471/4885
US-20100160287-A1 COMPOUNDS USEFUL AS INHIBITORS OF JANUS KINASES JAK2, JAK1, JAK3 ROCK2 244/4885PFKFB3 916/4885IRAK4 471/4885
US-20140221336-A1 COMPOUNDS USEFUL AS INHIBITORS OF JANUS KINASES JAK2, JAK1, JAK3 ROCK2 244/4885PFKFB3 916/4885IRAK4 471/4885

“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.