SCHEMBL24985397

SCHEMBL24985397

CC(C)Cc1cc(N2CCNCC2)c(C#N)cc1N

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRL1 P41146 1/20 0.43
ALDH1A1 P00352 4/20 0.41
KDM4E B2RXH2 3/20 0.40
TDP1 Q9NUW8 1/20 0.40
HTR2C P28335 1/20 0.38
HTR2B P41595 1/20 0.38
CTSL P07711 1/20 0.37
CTSB P07858 1/20 0.37
CTSS P25774 1/20 0.37
CTSK P43235 1/20 0.37
KCNH2 Q12809 1/20 0.37
SLC6A2 P23975 2/20 0.36
SLC6A4 P31645 2/20 0.36
ROCK2 O75116 1/20 0.36
ROCK1 Q13464 1/20 0.36
CDC42BPB Q9Y5S2 1/20 0.36
TAAR1 Q96RJ0 2/20 0.35
HPGD P15428 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
NOS1 P29475 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
Hydrochloric Acid SCHEMBL29232132 0.99 OPRL1 (0.43) OPRL1ALDH1A1KDM4ETDP1HTR2C
Hydrochloric Acid SCHEMBL30164172 0.99 OPRL1 (0.43) OPRL1ALDH1A1KDM4ETDP1HTR2C
SCHEMBL24985404 0.86 OPRL1 (0.44) OPRL1ALDH1A1KDM4ETDP1HTR2C
SCHEMBL24986786 0.85 ALDH1A1 (0.53) OPRL1ALDH1A1KDM4ETDP1HTR2C
Hydrochloric Acid SCHEMBL29232426 0.85 OPRL1 (0.43) OPRL1ALDH1A1KDM4ETDP1HTR2C
Hydrochloric Acid SCHEMBL30918509 0.84 ALDH1A1 (0.52) OPRL1ALDH1A1KDM4ETDP1HTR2C
Hydrochloric Acid SCHEMBL29232344 0.84 ALDH1A1 (0.52) OPRL1ALDH1A1KDM4ETDP1HTR2C
Hydrochloric Acid SCHEMBL29232549 0.81 OPRL1 (0.41) OPRL1ALDH1A1KDM4ETDP1HTR2C
Hydrochloric Acid SCHEMBL30163875 0.80 OPRL1 (0.42) OPRL1ALDH1A1KDM4ETDP1HTR2C
Hydrochloric Acid SCHEMBL29232318 0.80 OPRL1 (0.42) OPRL1ALDH1A1KDM4ETDP1HTR2C

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-2023006893-A1 COMPOUNDS FOR THE TREATMENT OF PAIN, IN PARTICULAR NEUROPATHIC PAIN, AND/OR OTHER DISEASES OR DISORDERS THAT ARE ASSOCIATED WITH AT2R AND/OR AT2R MEDIATED SIGNALING CONFO THERAPEUTICS N.V. (BE) 2023-02-02 WO disclosed