SCHEMBL18391007

SCHEMBL18391007

O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)Nc1ccc(C(=O)O)cc1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 6/20 0.73
CA1 P00915 6/20 0.73
CA2 P00918 6/20 0.73
CA9 Q16790 6/20 0.73
PTPRF P10586 2/20 0.63
PTPN2 P17706 2/20 0.63
PTPN1 P18031 2/20 0.63
TDP1 Q9NUW8 5/20 0.62
PKM P14618 2/20 0.62
MEN1 O00255 1/20 0.62
ABL1 P00519 1/20 0.62
LMNA P02545 1/20 0.62
IDE P14735 1/20 0.62
MAPK1 P28482 1/20 0.62
KMT2A Q03164 1/20 0.62
RIN1 Q13671 1/20 0.62
L3MBTL1 Q9Y468 1/20 0.62
SLC6A3 Q01959 2/20 0.57
ITGB1 P05556 1/20 0.53
ITGA4 P13612 1/20 0.53

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
SCHEMBL3620407 1.00 CA12 (0.73) CA12CA1CA2CA9PTPRF
SCHEMBL6036966 1.00 CA12 (0.73) CA12CA1CA2CA9PTPRF
SCHEMBL565442 0.99 CA12 (0.72) CA12CA1CA2CA9PTPRF
SCHEMBL14253654 0.90 CA12 (0.74) CA12CA1CA2CA9PTPRF
SCHEMBL25374435 0.90 CA12 (0.74) CA12CA1CA2CA9PTPRF
SCHEMBL565441 0.90 CA12 (0.74) CA12CA1CA2CA9PTPRF
SCHEMBL19940249 0.88 CA12 (0.74) CA12CA1CA2CA9PTPRF
SCHEMBL21524959 0.88 CA12 (0.78) CA12CA1CA2CA9PTPRF
SCHEMBL18329586 0.88 CA12 (0.74) CA12CA1CA2CA9PTPRF
SCHEMBL12059002 0.88 CA12 (0.74) CA12CA1CA2CA9PTPRF

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-20170204444-A9 CHEMOENZYMATIC SYNTHESIS OF HEPARIN AND HEPARAN SULFATE ANALOGS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2017-07-20 US disclosed
US-20170016040-A1 CHEMOENZYMATIC SYNTHESIS OF HEPARIN AND HEPARAN SULFATE ANALOGS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2017-01-19 US disclosed