SCHEMBL7758583

SCHEMBL7758583

COc1cc(N=C(NC#N)NCCC(C)C)cc(C(F)(F)F)c1

nearest known ligand 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 1/20 0.33
HPGD P15428 1/20 0.33
RXRA P19793 1/20 0.33
RXRB P28702 1/20 0.33
RXRG P48443 1/20 0.33
ADCY8 P40145 1/20 0.32
ADCY1 Q08828 1/20 0.32
KDM4E B2RXH2 3/20 0.31
ALDH1A1 P00352 3/20 0.31
SCN9A Q15858 1/20 0.31
HDAC3 O15379 1/20 0.31
HDAC1 Q13547 1/20 0.31
HDAC2 Q92769 1/20 0.31
HDAC6 Q9UBN7 1/20 0.31
P2RX7 Q99572 2/20 0.31
GAA P10253 1/20 0.31
L3MBTL1 Q9Y468 2/20 0.30
EPHX2 P34913 1/20 0.30
NPC1 O15118 1/20 0.30
RAB9A P51151 1/20 0.30

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
SCHEMBL8134082 0.90 KIF11 (0.38) KIF11XPO1MAPTCTSL
SCHEMBL8134104 0.77 KIF11 (0.40) KIF11ALDH1A1GAALMNAMAPT
SCHEMBL7758575 0.77 QPCT (0.40) P2RX7EPHX2TMPRSS4
SCHEMBL7758570 0.77 QPCT (0.40) P2RX7EPHX2TMPRSS4
SCHEMBL8138717 0.75 KMT2A (0.40) KIF11HPGDADCY8ADCY1KDM4E
SCHEMBL8138719 0.75 KMT2A (0.40) KIF11HPGDADCY8ADCY1KDM4E
SCHEMBL8135696 0.74 ALDH1A1 (0.36) ALDH1A1L3MBTL1NPC1RAB9ASMN1; SMN2
SCHEMBL8143183 0.71 KIF11 (0.42) KIF11ALDH1A1SCN9ALMNAMAPT
SCHEMBL8135705 0.71 KIF11 (0.38) KIF11MAPT
SCHEMBL8134156 0.70 KIF11 (0.41) KIF11ALDH1A1LMNAMAPTCTSL

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
US-6147098-A USEFUL IN THE TREATMENT OF DISEASES OF THE CENTRAL NERVOUS SYSTEM, CARDIOVASCULAR SYSTEM, PULMONARY SYSTEM, GASTROINTESTINAL SYSTEM AND ENDOCRINOLOGIC SYSTEM NOVO NORDISK A/S (DK) 2000-11-14 US claimed
EP-1077933-A1 SUBSTITUTED GUANIDINES AND DIAMINONITROETHENES, THEIR PREPARATION AND USE NOVO NORDISK A/S (DK) 2001-02-28 EP disclosed
US-6147098-A USEFUL IN THE TREATMENT OF DISEASES OF THE CENTRAL NERVOUS SYSTEM, CARDIOVASCULAR SYSTEM, PULMONARY SYSTEM, GASTROINTESTINAL SYSTEM AND ENDOCRINOLOGIC SYSTEM NOVO NORDISK A/S (DK) 2000-11-14 US disclosed
WO-1999058497-A1 SUBSTITUTED GUANIDINES AND DIAMINONITROETHENES, THEIR PREPARATION AND USE NOVO NORDISK A/S (DK) 1999-11-18 WO disclosed