SCHEMBL434036

SCHEMBL434036

O=C(NCC(c1ccccc1)N1CCCC1)C1(c2ccc3c(c2)OCO3)CC1

nearest known ligand 0.54

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TP53 P04637 8/20 0.54
LMNA P02545 4/20 0.52
OPRM1 P35372 1/20 0.49
OPRD1 P41143 1/20 0.49
ALDH1A1 P00352 2/20 0.49
TSHR P16473 2/20 0.49
MEN1 O00255 2/20 0.49
KMT2A Q03164 2/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
MAPT P10636 3/20 0.47
MAPK1 P28482 1/20 0.47
POLB P06746 1/20 0.46

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
Hydrochloric Acid SCHEMBL433923 0.83 HSD11B1 (0.49) TP53LMNAALDH1A1MEN1KMT2A
SCHEMBL433860 0.81 P2RX7 (0.55) TP53LMNA
SCHEMBL433922 0.80 SMN1; SMN2 (0.53) TP53LMNAALDH1A1TSHRMEN1
SCHEMBL432970 0.79 CYP1A2 (0.44) TP53LMNAALDH1A1MEN1KMT2A
SCHEMBL434528 0.79 L3MBTL1 (0.44) TP53ALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL433444 0.79 SLC6A4 (0.47) TP53LMNAOPRM1OPRD1ALDH1A1
Hydrochloric Acid SCHEMBL433170 0.79 SMN1; SMN2 (0.52) TP53LMNAALDH1A1TSHRMEN1
SCHEMBL435915 0.78 P2RX7 (0.60) TP53LMNAALDH1A1MEN1KMT2A
SCHEMBL434266 0.78 MAPT (0.53) TP53LMNAOPRM1OPRD1ALDH1A1
SCHEMBL432937 0.78 LMNA (0.44) LMNAOPRM1ALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012012410-A2 KAPPA OPIOID RECEPTOR AGONISTS DR. REDDY'S LABORATORIES LTD. (IN) 2012-01-26 WO disclosed