SCHEMBL3109800

SCHEMBL3109800

NCC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1

nearest known ligand 0.77

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAP2K1 Q02750 20/20 0.77
MAP2K2 P36507 19/20 0.77
CHRM2 P08172 1/20 0.57
CHRM1 P11229 1/20 0.57
BRAF P15056 1/20 0.57
DRD1 P21728 1/20 0.57
TBXA2R P21731 1/20 0.57
SLC6A2 P23975 1/20 0.57
SLC6A4 P31645 1/20 0.57
ADRA1A P35348 1/20 0.57
OPRM1 P35372 1/20 0.57
DRD3 P35462 1/20 0.57
ACTR3 P61158 1/20 0.57
SLC6A3 Q01959 1/20 0.57
KCNH2 Q12809 1/20 0.57

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
SCHEMBL29413480 0.91 MAP2K2 (0.78) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL189491 0.91 MAP2K2 (0.78) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL4345119 0.90 MAP2K1 (0.77) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL20971438 0.88 MAP2K1 (0.69) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL30220857 0.88 MAP2K1 (0.82) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL188585 0.88 MAP2K1 (0.82) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL29413378 0.87 MAP2K1 (0.70) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL189188 0.87 MAP2K1 (1.00) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL29413551 0.87 MAP2K1 (1.00) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL3110563 0.87 MAP2K1 (0.73) MAP2K1MAP2K2CHRM2CHRM1BRAF

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7803839-B2 anticarcinogenic agent; 1-({3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-carbonyl)azetidin-3-ol EXELIXIS, INC. (US) 2010-09-28 US claimed
US-20090156576-A1 anticarcinogenic agent; 1-({3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-carbonyl)azetidin-3-ol EXELIXIS INC. (US) 2009-06-18 US claimed

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-20090156576-A1 anticarcinogenic agent; 1-({3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-carbonyl)azetidin-3-ol NRAS, BRAF, KRAS MAP2K1 62/4885MAP2K2 66/4885CHRM2 4555/4885

“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.