SCHEMBL16848397

SCHEMBL16848397

C=C(C)[C@@H]1CC[C@]2(C(=O)NC(C(=O)O)C(C)(C)C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)[C@@H](C(=O)O)[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)C12

nearest known ligand 0.57

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.57
GLI1 P08151 1/20 0.45
MAPT P10636 1/20 0.45
ATM Q13315 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
NT5E P21589 3/20 0.45
PRKCD Q05655 1/20 0.43
RORC P51449 4/20 0.43
CETP P11597 1/20 0.43
EGLN2 Q96KS0 1/20 0.42
EGLN1 Q9GZT9 1/20 0.42
EGLN3 Q9H6Z9 1/20 0.42
P4HTM Q9NXG6 1/20 0.42
F3 P13726 1/20 0.42

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
SCHEMBL960779 1.00 PTPN1 (0.57) PTPN1GLI1MAPTATMNPSR1
SCHEMBL965794 0.92 PTPN1 (0.58) PTPN1GLI1MAPTATMNPSR1
SCHEMBL961557 0.92 PTPN1 (0.58) PTPN1GLI1MAPTATMNPSR1
SCHEMBL967221 0.89 PTPN1 (0.70) PTPN1GLI1MAPTATMNPSR1
SCHEMBL14767367 0.77 PTPN1 (0.81) PTPN1NT5EPRKCDCETP
SCHEMBL14156443 0.75 PTPN1 (0.77) PTPN1NT5EPRKCDCETP
SCHEMBL29402973 0.75 PTPN1 (0.77) PTPN1NT5EPRKCDCETP
SCHEMBL14156476 0.75 PTPN1 (0.77) PTPN1NT5EPRKCDCETP
SCHEMBL14163456 0.74 PTPN1 (0.87) PTPN1NT5EPRKCDCETPEGLN2
SCHEMBL13403512 0.74 PTPN1 (0.87) PTPN1NT5EPRKCDCETPEGLN2

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-9067966-B2 Lupeol-type triterpene derivatives as antivirals HETERO RESEARCH FOUNDATION, HETERO DRUGS LTD. (IN) 2015-06-30 US claimed
US-9067966-B2 Lupeol-type triterpene derivatives as antivirals HETERO RESEARCH FOUNDATION, HETERO DRUGS LTD. (IN) 2015-06-30 US disclosed