SCHEMBL4495904

SCHEMBL4495904

CC1(C)C(=CC=CC=C2C(=O)c3ccccc3S2(O)O)N(CCCS(=O)(=O)O)c2ccc(NC(=O)CSCCO)cc21.[NaH]

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.35
MAPT P10636 2/20 0.34
ALDH1A1 P00352 3/20 0.33
CHRM1 P11229 2/20 0.32
CHRM3 P20309 2/20 0.32
MLNR O43193 1/20 0.32
NR1I2 O75469 1/20 0.32
PGR P06401 1/20 0.32
ADRB1 P08588 1/20 0.32
ADORA3 P0DMS8 1/20 0.32
DRD2 P14416 1/20 0.32
ADRA2B P18089 1/20 0.32
ADRA2C P18825 1/20 0.32
CNR1 P21554 1/20 0.32
DRD1 P21728 1/20 0.32
TBXA2R P21731 1/20 0.32
SLC6A2 P23975 1/20 0.32
HRH2 P25021 1/20 0.32
HTR2C P28335 1/20 0.32
BDKRB2 P30411 1/20 0.32

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
SCHEMBL4504321 0.89 PTPN1 (0.37) PTPN1MAPTALDH1A1CHRM1CHRM3
SCHEMBL4495896 0.86 MAPT (0.34) MAPTALDH1A1CHRM1CHRM3MLNR
SCHEMBL4509666 0.83 PTPN1 (0.34) PTPN1CHRM1CHRM3MLNRNR1I2
SCHEMBL4499078 0.82 PTPN1 (0.38) PTPN1MAPTALDH1A1CHRM1CHRM3
SCHEMBL14259012 0.81 PTPN1 (0.37) PTPN1MAPTALDH1A1CHRM1CHRM3
SCHEMBL4505513 0.76 PTPN1 (0.34) PTPN1CHRM1CHRM3MLNRNR1I2
SCHEMBL4504323 0.74 BLM (0.36) PTPN1MAPTCHRM1CHRM3MLNR
SCHEMBL4504307 0.74 BLM (0.36) PTPN1MAPTCHRM1CHRM3MLNR
SCHEMBL4504310 0.74 BLM (0.36) PTPN1MAPTCHRM1CHRM3MLNR
SCHEMBL13292510 0.73 PTPN1 (0.38) PTPN1MAPTALDH1A1CHRM1CHRM3

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-7592188-B2 environmentally sensitive fluorescent dye covalently linked to a binding domain which has specific affinity for a target molecule; fluorescence resonance energy transfer; detecting changes in the binding, conformational change; detecting human immunodeficiency virus THE SCRIPPS RESEARCH INSTITUTE (US) 2009-09-22 US disclosed
US-20060029946-A1 Live cell biosensors NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2006-02-09 US disclosed