SCHEMBL4407993

SCHEMBL4407993

CN(C)c1ccc2c(-c3cc(C(=O)NCCOCCOCCCCCCCl)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 1/20 0.56
P2RY6 Q15077 1/20 0.55
GBA1 P04062 3/20 0.53
ITPR1 Q14643 1/20 0.52
CA12 O43570 2/20 0.50
CA1 P00915 2/20 0.50
CA2 P00918 2/20 0.50
CA9 Q16790 2/20 0.50
MAP3K5 Q99683 1/20 0.47
GPR3 P46089 5/20 0.47
HTR3A P46098 1/20 0.47
ADORA3 P0DMS8 1/20 0.46
MEN1 O00255 1/20 0.45
THRB P10828 1/20 0.45
RECQL P46063 1/20 0.45
BLM P54132 1/20 0.45
KMT2A Q03164 1/20 0.45
TDP1 Q9NUW8 1/20 0.45
GPR6 P46095 1/20 0.45
P2RY2 P41231 1/20 0.44

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
SCHEMBL4401285 0.95 HRH3 (0.59) HRH3P2RY6GBA1ITPR1CA12
SCHEMBL31345165 0.94 P2RY6 (0.62) HRH3P2RY6GBA1ITPR1CA12
SCHEMBL17484467 0.92 HRH3 (0.56) HRH3P2RY6GBA1ITPR1CA12
SCHEMBL21125050 0.91 P2RY6 (0.58) HRH3P2RY6GBA1ITPR1CA12
SCHEMBL15976893 0.90 HRH3 (0.54) HRH3P2RY6GBA1ITPR1CA12
SCHEMBL12635290 0.90 HRH3 (0.51) HRH3P2RY6GBA1ITPR1CA12
SCHEMBL15977073 0.89 HRH3 (0.54) HRH3P2RY6GBA1ITPR1CA12
SCHEMBL22140599 0.89 HRH3 (0.50) HRH3P2RY6GBA1ITPR1CA12
SCHEMBL21124660 0.87 P2RY6 (0.54) HRH3P2RY6GBA1ITPR1CA12
SCHEMBL14204764 0.85 P2RY6 (0.60) HRH3P2RY6GBA1ITPR1CA12

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 44 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3816180-A1 CIRCULARLY PERMUTATED HALOALKANE TRANSFERASE FUSION MOLECULES Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. (DE) 2021-05-05 EP disclosed
US-20170097356-A1 COVALENT TETHERING OF FUNCTIONAL GROUPS TO PROTEINS AND SUBSTRATES THEREFOR JPMORGAN CHASE BANK, N.A., AS COLLATERAL AGENT 2017-04-06 US disclosed
US-20170097356-A1 COVALENT TETHERING OF FUNCTIONAL GROUPS TO PROTEINS AND SUBSTRATES THEREFOR JPMORGAN CHASE BANK, N.A., AS COLLATERAL AGENT 2017-04-06 US disclosed
US-20170088877-A1 COVALENT TETHERING OF FUNCTIONAL GROUPS TO PROTEINS JPMORGAN CHASE BANK, N.A., AS COLLATERAL AGENT 2017-03-30 US disclosed
US-20170088877-A1 COVALENT TETHERING OF FUNCTIONAL GROUPS TO PROTEINS JPMORGAN CHASE BANK, N.A., AS COLLATERAL AGENT 2017-03-30 US disclosed
US-9540402-B2 Covalent tethering of functional groups to proteins PROMEGA CORPORATION (US) 2017-01-10 US disclosed
US-9540402-B2 Covalent tethering of functional groups to proteins PROMEGA CORPORATION (US) 2017-01-10 US disclosed
US-9416353-B2 Covalent tethering of functional groups to proteins and substrates therefor PROMEGA CORPORATION (US) 2016-08-16 US disclosed
US-9416353-B2 Covalent tethering of functional groups to proteins and substrates therefor PROMEGA CORPORATION (US) 2016-08-16 US disclosed
US-20160031911-A1 COVALENT TETHERING OF FUNCTIONAL GROUPS TO PROTEINS JPMORGAN CHASE BANK, N.A., AS COLLATERAL AGENT 2016-02-04 US disclosed
US-7888086-B2 mutant hydrolase forms stable bond with dehalogenase substrate; beta-lactamases; fusion proteins; cell labelling; tissue target therapy PROMEGA CORPORATION (US) 2011-02-15 US disclosed
US-7867726-B2 Compositions comprising a dehalogenase substrate and a fluorescent label and methods of use PROMEGA CORPORATION (US) 2011-01-11 US disclosed
US-20090098627-A1 Method of immobilizing a protein or molecule via a mutant dehalogenase that is bound to an immobilized dehalogenase substrate and linked directly or indirectly to the protein or molecule PROMEGA CORPORATION 2009-04-16 US disclosed
US-20080299592-A1 Red-Shifted Luciferase UNIVERSITY OF MASSACHUSETTS 2008-12-04 US disclosed
US-20080274488-A1 Covalent tethering of functional groups to proteins and substrates therefor PROMEGA CORPORATION 2008-11-06 US disclosed
US-7429472-B2 Method of immobilizing a protein or molecule via a mutant dehalogenase that is bound to an immobilized dehalogenase substrate and linked directly or indirectly to the protein or molecule PROMEGA CORPORATION 2008-09-30 US disclosed
US-7425436-B2 Covalent tethering of functional groups to proteins and substrates therefor PROMEGA CORPORATION (US) 2008-09-16 US disclosed
US-20080026407-A1 Covalent tethering of functional groups to proteins PROMEGA CORPORATION 2008-01-31 US disclosed
US-7238842-B2 Covalent tethering of functional groups to proteins PROMEGA CORPORATION (US) 2007-07-03 US disclosed
US-20070087400-A1 Covalent tethering of functional groups to proteins and substrates therefor PROMEGA CORPORATION 2007-04-19 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (6 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20170088877-A1 COVALENT TETHERING OF FUNCTIONAL GROUPS TO PROTEINS GGT1, HDHD5, DNPH1 HRH3 1400/4885P2RY6 4729/4885GBA1 881/4885
US-20070087400-A1 Covalent tethering of functional groups to proteins and substrates therefor WASF2, NOTUM, YIPF5 HRH3 2407/4885P2RY6 4783/4885GBA1 1087/4885
US-20170097356-A1 COVALENT TETHERING OF FUNCTIONAL GROUPS TO PROTEINS AND SUBSTRATES THEREFOR WASF2, NOTUM, YIPF5 HRH3 2407/4885P2RY6 4783/4885GBA1 1087/4885
US-20080026407-A1 Covalent tethering of functional groups to proteins GGT1, HDHD5, DNPH1 HRH3 1400/4885P2RY6 4729/4885GBA1 881/4885
US-20160031911-A1 COVALENT TETHERING OF FUNCTIONAL GROUPS TO PROTEINS GGT1, HDHD5, DNPH1 HRH3 1400/4885P2RY6 4729/4885GBA1 881/4885
US-20080299592-A1 Red-Shifted Luciferase LUC7L2, CRY1, IRF3 HRH3 4835/4885P2RY6 3949/4885GBA1 3108/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.