SCHEMBL8098299

SCHEMBL8098299

C[C@@H](c1cncn1Cc1ccc(C#N)cc1)N(C)C(=O)C1CCCN(CC(c2ccccc2)c2ccccc2)C1

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 2/20 0.44
KDM4E B2RXH2 1/20 0.42
CCR2 P41597 1/20 0.42
FNTA P49354 12/20 0.42
FNTB P49356 12/20 0.42
PGGT1B P53609 9/20 0.42
KCNH2 Q12809 1/20 0.42
CYP2D6 P10635 1/20 0.42
OPRK1 P41145 1/20 0.42
KMT2A Q03164 1/20 0.41
PKM P14618 1/20 0.41
HTT P42858 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
CYP11B1 P15538 1/20 0.40
CYP11B2 P19099 1/20 0.40

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
SCHEMBL446560 0.85 FNTA (0.45) CCR5CCR2FNTAFNTBPGGT1B
SCHEMBL8102468 0.85 KDM4E (0.44) KDM4EFNTAFNTBPGGT1BKCNH2
SCHEMBL8431156 0.85 FNTA (0.47) FNTAFNTBPGGT1BKCNH2PKM
SCHEMBL8098304 0.85 FNTA (0.47) FNTAFNTBPGGT1BKCNH2PKM
SCHEMBL8095468 0.82 FNTA (0.43) CCR5CCR2FNTAFNTBPGGT1B
SCHEMBL8097399 0.81 GPR119 (0.43) FNTAFNTBPGGT1BKCNH2KMT2A
SCHEMBL8095385 0.81 FNTA (0.46) CCR5CCR2FNTAFNTBPGGT1B
SCHEMBL8097456 0.80 FNTA (0.44) CCR5FNTAFNTBPGGT1BKCNH2
SCHEMBL8095888 0.80 FNTA (0.42) CCR5CCR2FNTAFNTBPGGT1B
SCHEMBL8101380 0.80 FNTA (0.43) CCR5CCR2FNTAFNTBPGGT1B

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
US-6127366-A ANTICARCINOGENIC OR ANTITUMOR AGENTS MERCK & CO., INC. (US) 2000-10-03 US disclosed