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Sugi Predict / Compounds / SCHEMBL30449258

SCHEMBL30449258

SCHEMBL30449258

COc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3CC[C@@H](C)NC(=O)OC(C)(C)C)c(OC)c1.COc1ccc(CNc2nccc3c2c(I)nn3CC[C@@H](C)NC(=O)OC(C)(C)C)c(OC)c1

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ABCB1 P08183 1/20 0.37
▸ BTK Q06187 17/20 0.36
▸ USP2 O75604 1/20 0.35
▸ ALDH1A1 P00352 1/20 0.35
▸ CYP1A2 P05177 1/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ TSHR P16473 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ EGFR P00533 1/20 0.34
▸ TEC P42680 1/20 0.34
▸ TXK P42681 1/20 0.34
▸ BMX P51813 1/20 0.34
▸ ITK Q08881 1/20 0.34
▸ KDR P35968 1/20 0.33

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
SCHEMBL25271087 0.98 ABCB1 (0.36) ABCB1BTKUSP2ALDH1A1CYP1A2
SCHEMBL25271086 0.98 ABCB1 (0.36) ABCB1BTKUSP2ALDH1A1CYP1A2
SCHEMBL25272867 0.97 ABCB1 (0.39) ABCB1BTKUSP2ALDH1A1CYP1A2
SCHEMBL30449742 0.97 ABCB1 (0.39) ABCB1BTKUSP2ALDH1A1CYP1A2
SCHEMBL25272866 0.97 ABCB1 (0.39) ABCB1BTKUSP2ALDH1A1CYP1A2
SCHEMBL25230188 0.93 BTK (0.33) ABCB1BTKUSP2ALDH1A1CYP1A2
SCHEMBL25230898 0.85 ABCB1 (0.44) ABCB1USP2ALDH1A1CYP1A2CYP3A4
SCHEMBL30449368 0.85 ABCB1 (0.44) ABCB1USP2ALDH1A1CYP1A2CYP3A4
SCHEMBL25271223 0.85 ABCB1 (0.44) ABCB1USP2ALDH1A1CYP1A2CYP3A4
SCHEMBL30497654 0.81 BTK (0.50) BTK

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-4448521-A1 REVERSIBLE MACROCYCLIC KINASE INHIBITORS Crossfire Oncology Holding B.V. (NL) 2024-10-23 — — EP disclosed
EP-4448523-A1 MACROCYCLIC BTK INHIBITORS Crossfire Oncology Holding B.V. (NL) 2024-10-23 — — EP disclosed
WO-2023110970-A1 MACROCYCLIC BTK INHIBITORS NETHERLANDS TRANSLATIONAL RESEARCH CENTER HOLDING B.V (NL) 2023-06-22 — — WO disclosed
WO-2023110936-A1 REVERSIBLE MACROCYCLIC KINASE INHIBITORS NETHERLANDS TRANSLATIONAL RESEARCH CENTER HOLDING B.V (NL) 2023-06-22 — — WO disclosed
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