SCHEMBL29056259

SCHEMBL29056259

COc1cc2nc(SCCC(=O)O)nc(Nc3ccc(C#N)cc3)c2cc1OC

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ABCG2 Q9UNQ0 4/20 0.48
▸ SLC22A12 Q96S37 1/20 0.47
▸ EGFR P00533 8/20 0.46
▸ KDR P35968 7/20 0.46
▸ KDM4E B2RXH2 1/20 0.46
▸ TSHR P16473 1/20 0.45
▸ NSD2 O96028 1/20 0.44
▸ SLC2A1 P11166 1/20 0.43
▸ PIK3CD O00329 1/20 0.42
▸ PIK3CA P42336 1/20 0.42
▸ PIK3CB P42338 1/20 0.42
▸ PIK3CG P48736 1/20 0.42
▸ ABCB1 P08183 1/20 0.41

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
SCHEMBL29056270 0.94 KDR (0.47) ABCG2SLC22A12EGFRKDRKDM4E
SCHEMBL29056245 0.93 ABCG2 (0.48) ABCG2SLC22A12EGFRKDRKDM4E
SCHEMBL29056256 0.90 SLC22A12 (0.56) ABCG2SLC22A12EGFRKDRKDM4E
SCHEMBL29056251 0.89 KDR (0.47) ABCG2SLC22A12EGFRKDRKDM4E
SCHEMBL29056240 0.87 ABCG2 (0.49) ABCG2SLC22A12EGFRKDRKDM4E
SCHEMBL29056262 0.83 MAPT (0.48) ABCG2
SCHEMBL29056280 0.83 ABCG2 (0.55) ABCG2SLC22A12KDM4ETSHRABCB1
SCHEMBL29056208 0.82 ABCG2 (0.48) ABCG2EGFRKDRKDM4ENSD2
SCHEMBL29056265 0.82 ABCG2 (0.48) ABCG2EGFRKDRKDM4ENSD2
SCHEMBL30542650 0.81 ABCG2 (0.46) ABCG2EGFRKDRKDM4ENSD2

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
CN-116640095-A Diaryl amine derivative containing aliphatic carboxyl and preparation method and application thereof 山东大学 2023-08-25 — — CN disclosed
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