SCHEMBL7758575

SCHEMBL7758575

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

nearest known ligand 0.40

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
QPCT Q16769 4/20 0.40
P2RX7 Q99572 4/20 0.40
NAMPT P43490 6/20 0.39
EPHX2 P34913 1/20 0.39
TMPRSS4 Q9NRS4 1/20 0.39
TBXA2R P21731 1/20 0.37
TBXAS1 P24557 1/20 0.37
KCNJ11 Q14654 1/20 0.35

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
SCHEMBL7758570 1.00 QPCT (0.40) QPCTP2RX7NAMPTEPHX2TMPRSS4
SCHEMBL4260986 0.90 QPCT (0.44) QPCTNAMPTTBXA2RTBXAS1KCNJ11
SCHEMBL4260989 0.90 QPCT (0.44) QPCTNAMPTTBXA2RTBXAS1KCNJ11
SCHEMBL7758049 0.90 QPCT (0.44) QPCTNAMPTTBXA2RTBXAS1KCNJ11
SCHEMBL8134099 0.77 QPCT (0.47) QPCTNAMPTTMPRSS4KCNJ11
SCHEMBL8134103 0.77 QPCT (0.47) QPCTNAMPTTMPRSS4KCNJ11
SCHEMBL7758583 0.77 KIF11 (0.33) P2RX7EPHX2TMPRSS4
SCHEMBL8138720 0.75 EPHX2 (0.43) P2RX7EPHX2TMPRSS4KCNJ11
SCHEMBL7753776 0.74 TBXA2R (0.42) QPCTNAMPTTBXA2RTBXAS1KCNJ11
SCHEMBL7753772 0.74 TBXA2R (0.42) QPCTNAMPTTBXA2RTBXAS1KCNJ11

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