SCHEMBL3835336

SCHEMBL3835336

O=C(c1ccncc1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1

nearest known ligand 0.71

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ MAP2K1 Q02750 20/20 0.71
▸ MAP2K2 P36507 16/20 0.71
▸ CHRM2 P08172 1/20 0.71
▸ CHRM1 P11229 1/20 0.71
▸ BRAF P15056 1/20 0.71
▸ DRD1 P21728 1/20 0.71
▸ TBXA2R P21731 1/20 0.71
▸ SLC6A2 P23975 1/20 0.71
▸ SLC6A4 P31645 1/20 0.71
▸ ADRA1A P35348 1/20 0.71
▸ OPRM1 P35372 1/20 0.71
▸ DRD3 P35462 1/20 0.71
▸ ACTR3 P61158 1/20 0.71
▸ SLC6A3 Q01959 1/20 0.71
▸ KCNH2 Q12809 1/20 0.71
▸ PRKCZ Q05513 1/20 0.47
▸ IARS2 Q9NSE4 1/20 0.47

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
SCHEMBL1488382 1.00 MAP2K1 (0.71) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL29413538 1.00 MAP2K1 (0.71) MAP2K1MAP2K2CHRM2CHRM1BRAF
Acetic Acid SCHEMBL1488757 0.97 MAP2K1 (0.67) MAP2K1MAP2K2CHRM2CHRM1BRAF
Acetic Acid SCHEMBL4579329 0.97 MAP2K1 (0.67) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL6847807 0.90 MAP2K2 (0.57) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL21010530 0.90 MAP2K2 (0.57) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL4585375 0.87 MAP2K1 (0.54) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL1488759 0.87 MAP2K1 (0.54) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL29413577 0.87 MAP2K1 (0.54) MAP2K1MAP2K2CHRM2CHRM1BRAF
SCHEMBL1488502 0.87 MAP2K1 (0.77) 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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2101759-A1 METHODS OF USING MEK INHIBITORS Exelixis, Inc. (US) 2009-09-23 — — EP claimed
WO-2008124085-A2 METHODS OF USING COMBINATIONS OF MEK AND JAK-2 INHIBITORS EXELIXIS, INC. (US) 2008-10-16 — — WO claimed
WO-2008076415-A1 METHODS OF USING MEK INHIBITORS EXELIXIS, INC. (US) 2008-06-26 — — WO claimed
WO-2008124085-A2 METHODS OF USING COMBINATIONS OF MEK AND JAK-2 INHIBITORS EXELIXIS, INC. (US) 2008-10-16 — — WO disclosed
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