SCHEMBL29617477

SCHEMBL29617477

O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Br)ccc1OC(=O)N1CCNCC1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 8/20 0.47
ALDH1A1 P00352 4/20 0.47
NPC1 O15118 3/20 0.47
RAB9A P51151 3/20 0.47
SMN1; SMN2 Q16637 3/20 0.47
MEN1 O00255 3/20 0.47
KMT2A Q03164 3/20 0.47
LMNA P02545 2/20 0.47
HTT P42858 2/20 0.47
PKM P14618 2/20 0.47
MAPK1 P28482 2/20 0.47
EGFR P00533 2/20 0.47
AURKA O14965 1/20 0.47
PDPK1 O15530 1/20 0.47
JAK2 O60674 1/20 0.47
GMNN O75496 1/20 0.47
TP53 P04637 1/20 0.47
CYP1A2 P05177 1/20 0.47
LYN P07948 1/20 0.47
CHRM2 P08172 1/20 0.47

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
SCHEMBL29617484 0.92 MAPT (0.58) MAPTALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL29617473 0.82 KCNMA1 (0.63) MAPTALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL29617486 0.81 MEN1 (0.58) MAPTALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL13189425 0.81 KMT2A (0.58) MAPTALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL29617482 0.81 MEN1 (0.58) MAPTALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL13189429 0.81 MEN1 (0.58) MAPTALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL29617485 0.79 ALDH1A1 (0.49) MAPTALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL29617510 0.79 LMNA (0.55) MAPTALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL26979927 0.79 LMNA (0.55) MAPTALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL19128750 0.77 CYP2D6 (0.55) MAPTALDH1A1NPC1RAB9ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2022109148-A1 SMALL MOLECULE INHIBITORS OF SARS-COV-2 INFECTIONS THE USA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES (US) 2022-05-27 WO claimed
WO-2022109148-A1 SMALL MOLECULE INHIBITORS OF SARS-COV-2 INFECTIONS THE USA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES (US) 2022-05-27 WO disclosed