SCHEMBL9506549

SCHEMBL9506549

O=C(O)C=CC(=O)NCCCCCC(=O)Nc1ccc2[nH]nnc2c1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 16/20 0.40
HDAC1 Q13547 16/20 0.40
HDAC2 Q92769 16/20 0.40
HDAC4 P56524 14/20 0.40
HDAC7 Q8WUI4 14/20 0.40
HDAC10 Q969S8 14/20 0.40
HDAC11 Q96DB2 14/20 0.40
HDAC8 Q9BY41 14/20 0.40
HDAC6 Q9UBN7 14/20 0.40
HDAC9 Q9UKV0 14/20 0.40
HDAC5 Q9UQL6 14/20 0.40
KDM4E B2RXH2 2/20 0.40
ALDH1A1 P00352 2/20 0.40
KMT2A Q03164 2/20 0.40
MAPT P10636 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
TAAR1 Q96RJ0 1/20 0.39
P2RY12 Q9H244 1/20 0.38
NCOR2 Q9Y618 2/20 0.37

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
SCHEMBL9874685 0.84 KDM4E (0.45) HDAC3KDM4EALDH1A1KMT2AMAPT
SCHEMBL9506585 0.81 ALDH1A1 (0.58) KDM4EALDH1A1KMT2AMAPTSMN1; SMN2
SCHEMBL9876497 0.81 ALDH1A1 (0.58) KDM4EALDH1A1KMT2AMAPTSMN1; SMN2
SCHEMBL9475174 0.81 CNR1 (0.43) HDAC3HDAC1HDAC2HDAC4HDAC7
SCHEMBL9510451 0.80 HDAC1 (0.41) HDAC3HDAC1HDAC2HDAC4HDAC7
SCHEMBL9508860 0.79 P2RY12 (0.44) HDAC3HDAC1HDAC2HDAC4HDAC7
SCHEMBL11489249 0.79 LMNA (0.52) KDM4EALDH1A1SMN1; SMN2
SCHEMBL11067406 0.78 SMN1; SMN2 (0.53) KDM4EALDH1A1SMN1; SMN2
SCHEMBL2705691 0.76 POLB (0.50) KMT2AMAPT
SCHEMBL21731447 0.76 HDAC4 (0.64) HDAC3HDAC1HDAC2HDAC4HDAC7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0285266-B1 METAL TREATMENT ZENECA LIMITED (GB) 1993-08-25 EP claimed
EP-0285266-B1 METAL TREATMENT ZENECA LIMITED (GB) 1993-08-25 EP disclosed
US-5064723-A METAL TREATMENT IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1991-11-12 US disclosed