SCHEMBL9930847

SCHEMBL9930847

CCCS(=O)(=O)Nc1cccc([N+](=O)[O-])c1Cl

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CRHBP P24387 1/20 0.43
CRHR2 Q13324 1/20 0.43
BRAF P15056 3/20 0.42
PARP14 Q460N5 1/20 0.41
CYP2C9 P11712 2/20 0.40
CYP2C19 P33261 2/20 0.40
ALDH1A1 P00352 1/20 0.40
LMNA P02545 1/20 0.40
CYP1A2 P05177 1/20 0.40
GAA P10253 1/20 0.40
MAPT P10636 2/20 0.39
L3MBTL1 Q9Y468 2/20 0.39
MAPK1 P28482 1/20 0.39
CYP3A4 P08684 1/20 0.38
VCAM1 P19320 1/20 0.38
CA12 O43570 1/20 0.38
CA1 P00915 1/20 0.38
CA9 Q16790 1/20 0.38
TP53 P04637 1/20 0.38
KMT2A Q03164 1/20 0.38

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
SCHEMBL22831971 0.84 BRAF (0.43) CRHBPCRHR2BRAFALDH1A1LMNA
SCHEMBL29562043 0.84 BRAF (0.43) CRHBPCRHR2BRAFALDH1A1LMNA
SCHEMBL10586892 0.78 CRHBP (0.45) CRHBPCRHR2ALDH1A1LMNAMAPT
SCHEMBL1492017 0.77 BRAF (0.47) BRAFPARP14CYP2C9CYP2C19GAA
SCHEMBL6524486 0.77 BRAF (0.45) BRAFPARP14CYP2C9CYP2C19GAA
SCHEMBL3039499 0.75 KMT2A (0.45) CRHBPCRHR2CYP2C9CYP2C19ALDH1A1
SCHEMBL11491587 0.75 VCAM1 (0.39) CRHBPCRHR2CYP2C9CYP2C19ALDH1A1
SCHEMBL13602434 0.73 KCNA5 (0.49) BRAFPARP14CYP2C9CYP2C19ALDH1A1
SCHEMBL20399258 0.73 KCNA5 (0.52) BRAFKCNA5
SCHEMBL6852162 0.72 ATM (0.45) BRAFCYP2C9CYP2C19ALDH1A1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130018033-A1 RAF INHIBITOR COMPOUNDS AND METHODS OF USE THEREOF ARRAY BIOPHARMA INC. (US) 2013-01-17 US disclosed
CN-102712646-A RAF inhibitor compounds and methods of use thereof ARRAY BIOPHARMA INC 2012-10-03 CN disclosed
US-20120157439-A1 RAF INHIBITOR COMPOUNDS AND METHODS OF USE THEREOF GENENTECH, INC. (US) 2012-06-21 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-20130018033-A1 RAF INHIBITOR COMPOUNDS AND METHODS OF USE THEREOF BRAF, RAF1, ARAF CRHBP 4230/4885CRHR2 4082/4885BRAF 1/4885
US-20120157439-A1 RAF INHIBITOR COMPOUNDS AND METHODS OF USE THEREOF BRAF, RAF1, ARAF CRHBP 4230/4885CRHR2 4082/4885BRAF 1/4885

“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.