SCHEMBL845628

SCHEMBL845628

CC(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3C[C@@H](OC(C)(C)C)CN3C(=O)[C@H]3CCCO3)cc2)cc1

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.41
MEN1 O00255 2/20 0.41
HPGD P15428 10/20 0.41
NPC1 O15118 6/20 0.40
RAB9A P51151 5/20 0.40
ALDH1A1 P00352 7/20 0.40
POLB P06746 4/20 0.40
TP53 P04637 3/20 0.38
CYP2C9 P11712 2/20 0.38
CYP1A2 P05177 1/20 0.38
CYP2C19 P33261 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.37
HSD17B10 Q99714 1/20 0.37
LMNA P02545 1/20 0.37
GLA P06280 1/20 0.37
RORC P51449 2/20 0.37

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
SCHEMBL844988 0.96 HPGD (0.43) KMT2AMEN1HPGDNPC1RAB9A
SCHEMBL2197678 0.80 HPGD (0.43) KMT2AMEN1HPGDNPC1RAB9A
SCHEMBL845344 0.79 MEN1 (0.44) KMT2AMEN1HPGDNPC1RAB9A
SCHEMBL844993 0.76 MMP2 (0.40) KMT2AMEN1NPC1RAB9ACYP2C9
SCHEMBL845500 0.75 HPGD (0.51) KMT2AMEN1HPGDNPC1RAB9A
SCHEMBL845495 0.75 HPGD (0.51) KMT2AMEN1HPGDNPC1RAB9A
SCHEMBL872291 0.75 F2 (0.41) KMT2AMEN1HPGDNPC1RAB9A
SCHEMBL845457 0.74 HPGD (0.55) KMT2AMEN1HPGDNPC1RAB9A
SCHEMBL845778 0.73 CTSS (0.43) KMT2AMEN1ALDH1A1POLBCYP2C9
SCHEMBL872441 0.73 HPGD (0.38) KMT2AMEN1HPGDNPC1RAB9A

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-8143288-B2 Inhibitors of HCV replication BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 US disclosed
US-8143288-B2 Inhibitors of HCV replication BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 US disclosed