SCHEMBL8545549

SCHEMBL8545549

CC(C)(CN)c1cc([N+](=O)[O-])ccc1C(N)=O

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.54
ALDH1A1 P00352 7/20 0.46
SMN1; SMN2 Q16637 5/20 0.46
CYP3A4 P08684 2/20 0.46
POLB P06746 2/20 0.46
MEN1 O00255 2/20 0.46
CYP1A2 P05177 1/20 0.46
CYP2C9 P11712 1/20 0.46
CYP2C19 P33261 1/20 0.46
RAB9A P51151 2/20 0.45
ALOX15 P16050 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
NPC1 O15118 1/20 0.43
ATM Q13315 1/20 0.43
MITF O75030 1/20 0.43
TSHR P16473 2/20 0.42
PKM P14618 1/20 0.41
GALR3 O60755 1/20 0.41
HTT P42858 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41

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
SCHEMBL7342646 0.89 KMT2A (0.54) KMT2AALDH1A1SMN1; SMN2CYP3A4POLB
SCHEMBL28327252 0.85 KMT2A (0.59) KMT2AALDH1A1SMN1; SMN2CYP3A4POLB
SCHEMBL5182501 0.79 KMT2A (0.59) KMT2AALDH1A1SMN1; SMN2CYP3A4POLB
SCHEMBL2813658 0.78 HSD17B10 (0.51) KMT2AALDH1A1SMN1; SMN2CYP3A4POLB
SCHEMBL4440258 0.78 HSD17B10 (0.51) KMT2AALDH1A1SMN1; SMN2CYP3A4POLB
SCHEMBL2817984 0.75 HSD17B10 (0.51) KMT2AALDH1A1SMN1; SMN2CYP3A4MEN1
SCHEMBL2816593 0.75 HSD17B10 (0.51) KMT2AALDH1A1SMN1; SMN2CYP3A4MEN1
SCHEMBL2815063 0.75 ALDH1A1 (0.45) KMT2AALDH1A1CYP3A4POLBTDP1
SCHEMBL6398309 0.74 KMT2A (0.71) KMT2AALDH1A1SMN1; SMN2CYP3A4POLB
SCHEMBL28405139 0.74 KMT2A (0.57) KMT2AALDH1A1SMN1; SMN2CYP3A4POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0483881-B1 3-Amidoindolyl derivatives MERRELL PHARMA INC (US) 1998-01-21 EP disclosed
US-5675018-A 3-amidoindolyl derivatives MERRELL PHARMACEUTICALS INC. (US) 1997-10-07 US disclosed
US-5491153-A 3-amidoindolyl derivative MERRELL DOW PHARMACEUTICALS INC. (US) 1996-02-13 US disclosed
US-5189054-A 3-amidoindolyl derivatives and pharmaceutical compositions thereof MERRELL DOW PHARMACEUTICALS INC. (US) 1993-02-23 US disclosed
EP-0483881-A1 3-Amidoindolyl derivatives MERRELL PHARMACEUTICALS INC. (US) 1992-05-06 EP disclosed