SCHEMBL28548432

SCHEMBL28548432

COC(=O)c1ccc(N2CCNCC2[N+](=O)[O-])cc1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 1/20 0.42
POLB P06746 2/20 0.41
ALDH1A1 P00352 5/20 0.41
HTT P42858 2/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
GLA P06280 1/20 0.38
SMN1; SMN2 Q16637 4/20 0.37
NPC1 O15118 3/20 0.37
RAB9A P51151 3/20 0.37
MAPT P10636 2/20 0.37
HPGD P15428 1/20 0.36
ALOX15 P16050 1/20 0.36
MGLL Q99685 1/20 0.36
HSD17B10 Q99714 1/20 0.36
ADRB1 P08588 1/20 0.36
SIRT6 Q8N6T7 1/20 0.36

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
SCHEMBL21753071 0.87 MAPT (0.37) POLBALDH1A1MAPTHPGDADRB1
Hydrochloric Acid SCHEMBL23044940 0.86 KCNJ1 (0.43) ALDH1A1HTTMEN1KMT2ASMN1; SMN2
SCHEMBL27807066 0.85 ALDH1A1 (0.40) POLBALDH1A1SMN1; SMN2MAPTHPGD
SCHEMBL5742221 0.81 OPRD1 (0.46) OPRD1ALDH1A1HTTSMN1; SMN2NPC1
SCHEMBL21751755 0.80 OPRD1 (0.45) OPRD1ALDH1A1HTTGLASMN1; SMN2
SCHEMBL28881539 0.80 OPRD1 (0.45) OPRD1ALDH1A1HTTSMN1; SMN2NPC1
SCHEMBL23165692 0.80 OPRD1 (0.45) OPRD1ALDH1A1HTTGLASMN1; SMN2
Hydrochloric Acid SCHEMBL28932661 0.79 OPRD1 (0.44) OPRD1ALDH1A1HTTGLASMN1; SMN2
SCHEMBL2113970 0.77 SLC6A2 (0.50) ADRB1SIRT6
SCHEMBL27898912 0.74 HTR2C (0.43) ALDH1A1MEN1KMT2ASMN1; SMN2ADRB1

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
CN-114728910-B Pyrazole derivative for FGFR inhibitor and preparation method thereof 上海奕拓医药科技有限责任公司 2024-05-14 CN disclosed
CN-114728910-A Pyrazole derivatives for FGFR inhibitor and preparation method thereof 上海奕拓医药科技有限责任公司 2022-07-08 CN disclosed
CN-112441980-A Pyrazole derivatives for FGFR inhibitor and preparation method thereof 上海奕拓医药科技有限责任公司 2021-03-05 CN disclosed