SCHEMBL3520086

SCHEMBL3520086

CN(C)CCS(=O)(=O)c1ccc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1

nearest known ligand 0.62

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 5/20 0.62
PIK3CB P42338 5/20 0.62
PIK3CG P48736 5/20 0.62
MEN1 O00255 1/20 0.61
KMT2A Q03164 1/20 0.61
IKBKB O14920 9/20 0.58
CHUK O15111 1/20 0.58
PLK1 P53350 1/20 0.55
CDK2 P24941 3/20 0.54
CDK4 P11802 1/20 0.51
MAPK8 P45983 1/20 0.49
MAPK10 P53779 1/20 0.49

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
SCHEMBL3516920 0.87 IKBKB (0.67) IKBKBCDK2CDK4MAPK8MAPK10
SCHEMBL3520003 0.86 IKBKB (0.69) PIK3CAPIK3CBPIK3CGMEN1KMT2A
SCHEMBL3518539 0.85 IKBKB (0.70) PIK3CAPIK3CBPIK3CGMEN1KMT2A
SCHEMBL4028080 0.81 IKBKB (0.74) PIK3CAPIK3CBPIK3CGMEN1KMT2A
SCHEMBL3518118 0.80 IKBKB (0.73) IKBKBCHUKCDK2CDK4MAPK8
SCHEMBL3519923 0.80 IKBKB (0.55) IKBKBCHUKCDK2CDK4MAPK8
SCHEMBL3522502 0.79 IKBKB (0.66) PIK3CAPIK3CBPIK3CGMEN1KMT2A
SCHEMBL3520272 0.79 IKBKB (0.73) IKBKBCHUKCDK2CDK4
SCHEMBL3520859 0.78 IKBKB (0.76) PIK3CAPIK3CBPIK3CGMEN1KMT2A
SCHEMBL3575305 0.76 CA1 (0.53) KMT2A

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-7799915-B2 Anilino-pyrimidine analogs WYETH LLC (US) 2010-09-21 US claimed
US-20060079543-A1 Anilino-pyrimidine analogs WYETH (US) 2006-04-13 US claimed
US-7799915-B2 Anilino-pyrimidine analogs WYETH LLC (US) 2010-09-21 US disclosed
US-20060079543-A1 Anilino-pyrimidine analogs WYETH (US) 2006-04-13 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-20060079543-A1 Anilino-pyrimidine analogs DPYD, TYMP, ADORA3 PIK3CA 506/4885PIK3CB 1605/4885PIK3CG 1967/4885

“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.