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SCHEMBL7045402

SCHEMBL7045402

CCc1ccc2oc(Nc3ccc(-c4nn(C5CCN(C(=O)C(C)(C)NC)CC5)c5ncnc(N)c45)cc3)nc2c1.CNC(C)(C)C(=O)N1CCC(n2nc(-c3ccc(Nc4nc5cc(Cl)ccc5o4)cc3)c3c(N)ncnc32)CC1

nearest known ligand 0.55

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ EGFR P00533 17/20 0.55
▸ ERBB2 P04626 11/20 0.55
▸ IGF1R P08069 11/20 0.55
▸ ERBB3 P21860 11/20 0.55
▸ ERBB4 Q15303 11/20 0.55
▸ AURKA O14965 1/20 0.51
▸ AURKB Q96GD4 1/20 0.51
▸ EIF2AK2 P19525 1/20 0.50
▸ BTK Q06187 7/20 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
SCHEMBL4826144 0.96 EGFR (0.58) EGFRERBB2IGF1RERBB3ERBB4
SCHEMBL4826042 0.96 EGFR (0.57) EGFRERBB2IGF1RERBB3ERBB4
SCHEMBL4826510 0.88 EGFR (0.57) EGFRERBB2IGF1RERBB3ERBB4
SCHEMBL4820543 0.87 EGFR (0.69) EGFRERBB2IGF1RERBB3ERBB4
SCHEMBL4820379 0.81 EGFR (0.81) EGFRERBB2IGF1RERBB3ERBB4
SCHEMBL4820363 0.81 EGFR (0.81) EGFRERBB2IGF1RERBB3ERBB4
SCHEMBL6432226 0.80 EGFR (0.82) EGFRERBB2IGF1RERBB3ERBB4
SCHEMBL6432234 0.80 EGFR (0.82) EGFRERBB2IGF1RERBB3ERBB4
SCHEMBL4818658 0.79 EGFR (0.62) EGFRERBB2IGF1RERBB3ERBB4
Acetic Acid SCHEMBL6435380 0.78 EGFR (0.55) EGFRERBB2IGF1RERBB3ERBB4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2004100868-A2 METHOD OF TREATING TRANSPLANT REJECTION ABBOTT LABORATORIES (US) 2004-11-25 — — WO disclosed