SCHEMBL20124911

SCHEMBL20124911

O=C(NCCS)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCS)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCS)cc4)c4nc(c(-c5ccc(C(=O)NCCS)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TOP1 P11387 4/20 0.60
▸ CYCS P99999 4/20 0.59
▸ ABCG2 Q9UNQ0 1/20 0.48
▸ ENPP2 Q13822 1/20 0.48
▸ TERT O14746 3/20 0.43
▸ RIPK1 Q13546 1/20 0.40
▸ HDAC3 O15379 1/20 0.39
▸ HDAC4 P56524 1/20 0.39
▸ HDAC1 Q13547 1/20 0.39
▸ HDAC7 Q8WUI4 1/20 0.39
▸ HDAC2 Q92769 1/20 0.39
▸ HDAC10 Q969S8 1/20 0.39
▸ HDAC11 Q96DB2 1/20 0.39
▸ HDAC8 Q9BY41 1/20 0.39
▸ HDAC6 Q9UBN7 1/20 0.39
▸ HDAC9 Q9UKV0 1/20 0.39
▸ HDAC5 Q9UQL6 1/20 0.39
▸ ATR Q13535 1/20 0.38
▸ ABL1 P00519 1/20 0.38
▸ BCR P11274 1/20 0.38

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
SCHEMBL9429681 0.83 TOP1 (0.70) TOP1CYCSABCG2ENPP2TERT
SCHEMBL19718147 0.81 ABCG2 (0.57) TOP1CYCSABCG2ENPP2TERT
SCHEMBL8907679 0.80 TOP1 (0.52) TOP1CYCSABCG2ENPP2TERT
SCHEMBL17368875 0.80 TOP1 (0.61) TOP1CYCSABCG2ENPP2TERT
SCHEMBL10120460 0.78 TOP1 (0.52) TOP1CYCSABCG2
SCHEMBL9429433 0.77 TOP1 (0.60) TOP1CYCSABCG2ENPP2
SCHEMBL8906606 0.77 TOP1 (0.60) TOP1CYCSABCG2ENPP2
SCHEMBL19718141 0.76 MAPK1 (0.51) TOP1CYCSABCG2
SCHEMBL16921812 0.76 TOP1 (0.50) TOP1CYCSABCG2RIPK1HDAC3
SCHEMBL709532 0.76 TOP1 (1.00) TOP1CYCSABCG2ENPP2TERT

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
EP-2814598-B1 METHOD FOR FUNCTIONALISING CARBON NANO-OBJECTS COMMISSARIAT ENERGIE ATOMIQUE (FR) 2018-05-09 — — EP disclosed
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