SCHEMBL10072598

SCHEMBL10072598

CC(C)[C@@H](Nc1ccnc(-c2ccc3nc(N)sc3c2)n1)C(=O)NCC(F)(F)F

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PI4KA P42356 11/20 0.44
PI4KB Q9UBF8 11/20 0.44
PIK3CD O00329 10/20 0.44
PIK3CG P48736 10/20 0.44
PIP5K1C O60331 3/20 0.44
ROCK2 O75116 1/20 0.41
LIPC P11150 5/20 0.40
PIK3CA P42336 10/20 0.39
PIK3CB P42338 9/20 0.39
LIPG Q9Y5X9 2/20 0.38
ALDH1A1 P00352 1/20 0.38
TP53 P04637 1/20 0.38
HPGD P15428 1/20 0.38
HSD17B10 Q99714 1/20 0.38
ALKBH5 Q6P6C2 1/20 0.37
FTO Q9C0B1 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
SCHEMBL10072602 0.87 PIK3CA (0.46) PIK3CGPIK3CA
SCHEMBL10072307 0.87 ROCK2 (0.41) ROCK2
SCHEMBL10044687 0.85 PI4KA (0.40) PI4KAPI4KBPIK3CDPIK3CGPIP5K1C
SCHEMBL10044786 0.85 ROCK2 (0.38) ROCK2ALDH1A1
SCHEMBL10044653 0.82 JAK3 (0.40) ROCK2
SCHEMBL10044668 0.82 PI4KA (0.47) PI4KAPI4KBPIK3CDPIK3CGPIP5K1C
SCHEMBL10072356 0.82 ROCK2 (0.38) ROCK2ALDH1A1
SCHEMBL10072308 0.80 ATM (0.36) ROCK2ALDH1A1
SCHEMBL10072529 0.78 CLK4 (0.47) ALDH1A1
SCHEMBL13305844 0.78 CLK4 (0.48) ALDH1A1TP53HSD17B10

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 PI4KA 101/4885PI4KB 141/4885PIK3CD 99/4885
US-20100160287-A1 COMPOUNDS USEFUL AS INHIBITORS OF JANUS KINASES JAK2, JAK1, JAK3 PI4KA 101/4885PI4KB 141/4885PIK3CD 99/4885
US-20140221336-A1 COMPOUNDS USEFUL AS INHIBITORS OF JANUS KINASES JAK2, JAK1, JAK3 PI4KA 101/4885PI4KB 141/4885PIK3CD 99/4885

“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.