Sugi Predict

Sugi Predict / Compounds / SCHEMBL559787

SCHEMBL559787

SCHEMBL559787

O=C1C[C@H](c2ccc(Cl)c(Oc3cccc(C(=O)O)c3)c2)CN1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MRGPRX4 Q96LA9 2/20 0.48
▸ KMO O15229 1/20 0.48
▸ PDE4A P27815 16/20 0.46
▸ PDE4B Q07343 10/20 0.46
▸ PDE4C Q08493 10/20 0.46
▸ PDE4D Q08499 10/20 0.46
▸ AKR1C3 P42330 1/20 0.42
▸ CYP3A4 P08684 2/20 0.40
▸ VEGFA P15692 1/20 0.40
▸ ALDH1A1 P00352 1/20 0.40
▸ LMNA P02545 1/20 0.40
▸ CYP1A2 P05177 1/20 0.40
▸ MAPT P10636 1/20 0.40
▸ CYP2C9 P11712 1/20 0.40
▸ ALOX15 P16050 1/20 0.40
▸ CREBBP Q92793 1/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ PDE5A O76074 1/20 0.40
▸ TNF P01375 1/20 0.40
▸ MAPK1 P28482 1/20 0.40

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
SCHEMBL559874 0.86 PDE4A (0.54) PDE4APDE4BPDE4CPDE4DCYP3A4
SCHEMBL560386 0.79 PDE4A (0.41) MRGPRX4KMOPDE4APDE4BPDE4C
SCHEMBL5006229 0.74 PDE4A (0.46) PDE4APDE4BPDE4CPDE4DCYP3A4
SCHEMBL4352667 0.74 PDE4A (0.46) PDE4APDE4BPDE4CPDE4DCYP3A4
SCHEMBL560569 0.73 PDE4A (0.43) PDE4APDE4BPDE4CPDE4DCYP3A4
Hydrochloric Acid SCHEMBL11091978 0.72 MRGPRX4 (0.76) MRGPRX4KMOAKR1C3KDM4EKMT2A
SCHEMBL4199760 0.72 PDE4A (0.73) PDE4APDE4BPDE4CPDE4DCYP3A4
SCHEMBL4197597 0.72 PDE4A (0.73) PDE4APDE4BPDE4CPDE4DCYP3A4
SCHEMBL3547461 0.71 PDE4A (0.76) PDE4APDE4BPDE4CPDE4DCYP3A4
SCHEMBL11151654 0.71 MRGPRX4 (0.73) MRGPRX4KMOAKR1C3LMNAKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8344028-B2 Gamma-amino-butyric acid derivatives as GABAB receptor ligands XENOPORT, INC. (US) 2013-01-01 — — US disclosed
EP-2419401-A2 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAb RECEPTOR LIGANDS XenoPort, Inc. (US) 2012-02-22 — — EP disclosed
US-20120035139-A9 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. 2012-02-09 — — US disclosed
US-20100267676-A1 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. 2010-10-21 — — US disclosed
WO-2010120370-A2 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. (US) 2010-10-21 — — WO 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-20100267676-A1 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS GABRB2, GABRB1, GABRB3 MRGPRX4 809/4885KMO 1954/4885PDE4A 1099/4885
US-20120035139-A9 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS GABRB2, GABRB1, GABRB3 MRGPRX4 809/4885KMO 1954/4885PDE4A 1099/4885

“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.