SCHEMBL8093696

SCHEMBL8093696

C[C@H](NC(=O)C1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1)c1cncn1Cc1ccc(C#N)cc1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 1/20 0.44
ALOX12 P18054 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.42
CYP11B1 P15538 2/20 0.41
CYP11B2 P19099 2/20 0.41
ALDH1A1 P00352 3/20 0.41
NPSR1 Q6W5P4 2/20 0.41
USP2 O75604 1/20 0.41
LMNA P02545 1/20 0.41
FNTA P49354 4/20 0.40
FNTB P49356 4/20 0.40
PGGT1B P53609 4/20 0.40
KCNH2 Q12809 1/20 0.40
ATM Q13315 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
NPC1 O15118 1/20 0.39
HTT P42858 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL8088953 0.94 FNTA (0.45) ALOX12SMN1; SMN2ALDH1A1NPSR1USP2
SCHEMBL8101510 0.92 ALOX12 (0.49) ALOX12SMN1; SMN2ALDH1A1LMNAFNTA
SCHEMBL8097860 0.89 TSHR (0.48) ALOX12CYP11B1CYP11B2ALDH1A1LMNA
SCHEMBL8098288 0.87 FNTA (0.43) CYP11B1CYP11B2FNTAFNTBPGGT1B
SCHEMBL8103582 0.86 ALDH1A1 (0.50) ALOX12SMN1; SMN2ALDH1A1LMNAFNTA
SCHEMBL8104384 0.86 ALDH1A1 (0.50) ALOX12SMN1; SMN2ALDH1A1LMNAFNTA
SCHEMBL8105132 0.84 ALDH1A1 (0.46) CNR1ALOX12ALDH1A1FNTAFNTB
SCHEMBL7513048 0.83 MAPK1 (0.48) CNR1SMN1; SMN2CYP11B1CYP11B2NPSR1
SCHEMBL5285086 0.83 MAPK1 (0.48) CNR1SMN1; SMN2CYP11B1CYP11B2NPSR1
SCHEMBL8097850 0.82 FNTA (0.52) LMNAFNTAFNTBPGGT1BKCNH2

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
US-6127366-A ANTICARCINOGENIC OR ANTITUMOR AGENTS MERCK & CO., INC. (US) 2000-10-03 US disclosed
US-6103487-A DETECTING MODULATORS THAT SUPPRESS THE ACTIVITY OF A TRANSFERASES; ANTICARCINOGENIC AGENTS MERCK & CO., INC. (US) 2000-08-15 US disclosed