Sugi Predict

Sugi Predict / Compounds / SCHEMBL5386958

SCHEMBL5386958

SCHEMBL5386958

CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCNCC1N=C(N)c1cccs1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ SLC6A2 P23975 5/20 0.37
▸ SLC6A4 P31645 5/20 0.37
▸ SLC6A3 Q01959 4/20 0.37
▸ HSD11B1 P28845 1/20 0.36
▸ NOS1 P29475 4/20 0.34
▸ NOS2 P35228 4/20 0.34
▸ NOS3 P29474 2/20 0.34
▸ CYP2D6 P10635 3/20 0.34
▸ CHRM3 P20309 2/20 0.34
▸ CTSD P07339 1/20 0.34
▸ TSHR P16473 1/20 0.34
▸ HDAC3 O15379 1/20 0.34
▸ HDAC1 Q13547 1/20 0.34
▸ HDAC2 Q92769 1/20 0.34
▸ NCOR2 Q9Y618 1/20 0.34
▸ CHRM2 P08172 1/20 0.34
▸ CHRM1 P11229 1/20 0.34
▸ KDM1A O60341 1/20 0.34
▸ KCNH2 Q12809 1/20 0.33

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
SCHEMBL6600055 0.89 CTSD (0.40) SLC6A2SLC6A4SLC6A3NOS1NOS2
SCHEMBL5399572 0.78 HSD11B1 (0.43) SLC6A2SLC6A4SLC6A3HSD11B1CYP2D6
SCHEMBL1957769 0.77 HSD11B1 (0.45) SLC6A2SLC6A4SLC6A3HSD11B1CYP2D6
SCHEMBL17965902 0.77 HSD11B1 (0.45) SLC6A2SLC6A4SLC6A3HSD11B1CYP2D6
SCHEMBL5386952 0.75 QRFPR (0.50) NOS1NOS2NOS3CYP2D6CHRM3
SCHEMBL5386964 0.75 QRFPR (0.50) NOS1NOS2NOS3CYP2D6CHRM3
SCHEMBL5382786 0.75 NOS1 (0.43) HSD11B1NOS1
SCHEMBL20791408 0.73 SLC6A4 (0.57) SLC6A2SLC6A4SLC6A3HSD11B1CYP2D6
SCHEMBL1570513 0.73 CTSD (0.44) SLC6A2SLC6A4SLC6A3HSD11B1CYP2D6
SCHEMBL1570511 0.73 CTSD (0.44) SLC6A2SLC6A4SLC6A3HSD11B1CYP2D6

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7285664-B2 Heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments S.C.R.A.S. SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (FR) 2007-10-23 — — US disclosed
US-20050227991-A1 New heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments IPSEN PHARMA S.A.S. (FR) 2005-10-13 — — US disclosed
US-6936715-B2 Lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (FR) 2005-08-30 — — US disclosed
US-20030105107-A1 Novel lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines IPSEN PHARMA S.A.S. (FR) 2003-06-05 — — 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 (2 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-20030105107-A1 Novel lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines LTC4S, LPO, COASY SLC6A2 4429/4885SLC6A4 4658/4885SLC6A3 4616/4885
US-20050227991-A1 New heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments LPO, LTC4S, BBOX1 SLC6A2 4604/4885SLC6A4 4695/4885SLC6A3 4742/4885

“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.