SCHEMBL5841287

SCHEMBL5841287

C=C(C)COCC(O)CNc1ccc(C(=O)O)c(C(=O)O)c1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.44
SMN1; SMN2 Q16637 2/20 0.38
HTT P42858 1/20 0.38
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
GPR174 Q9BXC1 1/20 0.37
ABCB1 P08183 4/20 0.36
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
ADRB2 P07550 2/20 0.35
ADRB1 P08588 2/20 0.35
KCNH2 Q12809 1/20 0.35
ALDH1A1 P00352 1/20 0.35
KDM4C Q9H3R0 2/20 0.34
ADRB3 P13945 1/20 0.34
NOX4 Q9NPH5 1/20 0.34

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
SCHEMBL1469210 0.83 MAPT (0.41) MAPTSMN1; SMN2HTTCYP1A2CYP3A4
SCHEMBL3083085 0.78 MAPT (0.57) MAPTSMN1; SMN2HTTGPR174ABCB1
SCHEMBL11133924 0.74 BCL2L1 (0.40) MAPTSMN1; SMN2MEN1KMT2AADRB2
SCHEMBL530315 0.71 MAPT (0.48) MAPTSMN1; SMN2HTTGPR174ADRB2
SCHEMBL5846241 0.70 PTPN1 (0.42) MEN1KMT2AALDH1A1
SCHEMBL3895979 0.70 ALDH1A1 (0.37) MAPTADRB2ADRB1ALDH1A1KDM4C
SCHEMBL9788115 0.68 MAPT (0.55) MAPTSMN1; SMN2HTTGPR174ABCB1
SCHEMBL10930739 0.68 ADRB2 (0.47) MAPTSMN1; SMN2HTTADRB2ADRB1
SCHEMBL11032314 0.67 KDM4E (0.42) CYP1A2ABCB1ADRB2ADRB1ADRB3
SCHEMBL1403591 0.67 KDM4E (0.59) CYP1A2KMT2AALDH1A1KDM4CNOX4

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-7115674-B2 Dental self-curing resin cement compositions DENTKIST, INC. (KR) 2006-10-03 US claimed
US-20050049326-A1 Dental self-curing resin cement compositions DENTKIST, INC. (KR) 2005-03-03 US claimed
US-7115674-B2 Dental self-curing resin cement compositions DENTKIST, INC. (KR) 2006-10-03 US disclosed
US-20050049326-A1 Dental self-curing resin cement compositions DENTKIST, INC. (KR) 2005-03-03 US disclosed