Sugi Predict

Sugi Predict / Compounds / SCHEMBL452426

SCHEMBL452426

SCHEMBL452426

CC(C)N1C(=O)c2cc(N)c([N+](=O)[O-])cc2C1=O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 2/20 0.44
▸ CYP2C9 P11712 2/20 0.44
▸ CYP2C19 P33261 2/20 0.44
▸ MAPT P10636 9/20 0.42
▸ HSP90AA1 P07900 1/20 0.41
▸ CDK5 Q00535 1/20 0.41
▸ CDK5R1 Q15078 1/20 0.41
▸ TSHR P16473 2/20 0.41
▸ TDP1 Q9NUW8 6/20 0.40
▸ ALDH1A1 P00352 4/20 0.40
▸ MEN1 O00255 3/20 0.40
▸ KMT2A Q03164 3/20 0.40
▸ POLB P06746 2/20 0.40
▸ CYP3A4 P08684 2/20 0.40
▸ ALOX15 P16050 1/20 0.40
▸ MCL1 Q07820 1/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.39
▸ MPI P34949 1/20 0.38
▸ TP53 P04637 1/20 0.37
▸ CYP2D6 P10635 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
SCHEMBL773439 0.83 MAPT (0.37) CYP1A2CYP2C9CYP2C19MAPTHSP90AA1
SCHEMBL767701 0.82 MAPT (0.39) CYP1A2CYP2C9CYP2C19MAPTHSP90AA1
SCHEMBL773662 0.82 MAPT (0.39) CYP1A2CYP2C9CYP2C19MAPTHSP90AA1
SCHEMBL441279 0.81 TDP1 (0.47) CYP1A2CYP2C9CYP2C19MAPTHSP90AA1
SCHEMBL441273 0.81 VCAM1 (0.40) CYP1A2CYP2C9CYP2C19TSHRTDP1
SCHEMBL439776 0.80 ANPEP (0.34) TSHRTDP1ALDH1A1HSD17B10LMNA
SCHEMBL768232 0.80 HSP90AA1 (0.42) CYP1A2CYP2C9CYP2C19MAPTHSP90AA1
SCHEMBL19427085 0.79 ALDH1A1 (0.35) CYP1A2CYP2C9CYP2C19MAPTHSP90AA1
SCHEMBL767636 0.76 MAPT (0.39) CYP1A2CYP2C9CYP2C19MAPTHSP90AA1
SCHEMBL774041 0.76 MAPT (0.39) CYP1A2CYP2C9CYP2C19MAPTHSP90AA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9273055-B2 Tyrosine kinase inhibitors CHEMBRIDGE CORPORATION (US) 2016-03-01 — — US disclosed
US-9273055-B2 Tyrosine kinase inhibitors CHEMBRIDGE CORPORATION (US) 2016-03-01 — — US disclosed
US-9273055-B2 Tyrosine kinase inhibitors CHEMBRIDGE CORPORATION (US) 2016-03-01 — — US disclosed
US-20150038536-A1 TYROSINE KINASE INHIBITORS CHEMBRIDGE COPRPORATION 2015-02-05 — — US disclosed
US-20150038536-A1 TYROSINE KINASE INHIBITORS CHEMBRIDGE COPRPORATION 2015-02-05 — — US disclosed
US-20150038536-A1 TYROSINE KINASE INHIBITORS CHEMBRIDGE COPRPORATION 2015-02-05 — — US disclosed
US-8822500-B2 Tyrosine kinase inhibitors CHEMBRIDGE CORPORATION (US) 2014-09-02 — — US disclosed
WO-2012037155-A2 TYROSINE KINASE INHIBITORS GTX, INC. (US) 2012-03-22 — — WO disclosed
WO-2012037155-A2 TYROSINE KINASE INHIBITORS GTX, INC. (US) 2012-03-22 — — WO disclosed
US-20120065233-A1 TYROSINE KINASE INHIBITORS GREGOR VLAD EDWARD (US) 2012-03-15 — — 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 (2 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-20150038536-A1 TYROSINE KINASE INHIBITORS ALK, ROS1, ABL1 CYP1A2 4248/4885CYP2C9 4671/4885CYP2C19 4741/4885
US-20120065233-A1 TYROSINE KINASE INHIBITORS ALK, ROS1, ABL1 CYP1A2 4248/4885CYP2C9 4671/4885CYP2C19 4741/4885

“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.