SCHEMBL5045425

SCHEMBL5045425

O=C1[N]c2cc(C(F)(F)F)c(-c3cc(Cl)ccc3O)cc2N1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TMPRSS4 Q9NRS4 10/20 0.39
IDO1 P14902 4/20 0.38
EPHX2 P34913 1/20 0.38
PIM1 P11309 1/20 0.36
P2RX1 P51575 2/20 0.36
P2RX4 Q99571 2/20 0.36
P2RX7 Q99572 2/20 0.36
MEN1 O00255 1/20 0.36
IKBKB O14920 1/20 0.36
CHUK O15111 1/20 0.36
KDR P35968 1/20 0.36
FLT3 P36888 1/20 0.36
KMT2A Q03164 1/20 0.36
MYLK Q15746 1/20 0.36
MAP4K5 Q9Y4K4 1/20 0.36
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 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
SCHEMBL5313362 0.86 MEN1 (0.37) TMPRSS4MEN1KMT2ACYP1A2CYP3A4
SCHEMBL6218531 0.71 HTR2C (0.39) MEN1KDRKMT2ACYP1A2
SCHEMBL4752422 0.69 CES1 (0.44) IDO1CYP1A2CYP3A4CYP2D6PPOX
SCHEMBL3817144 0.69 CES1 (0.44) IDO1CYP1A2CYP3A4CYP2D6PPOX
SCHEMBL2719976 0.69 CES1 (0.44) PPOX
SCHEMBL31093991 0.64 HSD17B10 (0.62) IDO1EPHX2PIM1P2RX1MEN1
SCHEMBL6242615 0.64 HSD17B10 (0.62) IDO1EPHX2PIM1P2RX1MEN1
SCHEMBL1010675 0.63 HTR2A (0.36)
SCHEMBL1116804 0.63 HSD17B10 (0.50) TMPRSS4IDO1P2RX1P2RX4P2RX7
SCHEMBL4752992 0.63 KIF11 (0.41) KMT2A

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-1663239-A4 POTASSIUM CHANNEL MEDIATED DELIVERY OF AGENTS THROUGH THE BLOOD-BRAIN BARRIER CEDARS SINAI MEDICAL CENTER (US) 2008-07-23 EP disclosed
EP-1663239-A2 POTASSIUM CHANNEL MEDIATED DELIVERY OF AGENTS THROUGH THE BLOOD-BRAIN BARRIER CEDARS-SINAI MEDICAL CENTER (US) 2006-06-07 EP disclosed
WO-2005025511-A2 POTASSIUM CHANNEL MEDIATED DELIVERY OF AGENTS THROUGH THE BLOOD-BRAIN BARRIER CEDARS-SINAI MEDICAL CENTER (US) 2005-03-24 WO disclosed