Sugi Predict

Sugi Predict / Compounds / SCHEMBL4153361

SCHEMBL4153361

SCHEMBL4153361

C[S+]([O-])CC[C@H](Nc1ncnc2cc(C(=O)NC[C@H]3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12)c1nc2cc(Cl)ccc2[nH]1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 1/20 0.35
▸ EPHA2 P29317 2/20 0.35
▸ KDR P35968 1/20 0.35
▸ EPHB4 P54760 1/20 0.35
▸ DRD2 P14416 2/20 0.34
▸ APP P05067 1/20 0.34
▸ HTR1A P08908 1/20 0.34
▸ ADRA2A P08913 1/20 0.34
▸ ADRA2B P18089 1/20 0.34
▸ ADRA2C P18825 1/20 0.34
▸ SLC6A2 P23975 1/20 0.34
▸ HRH2 P25021 1/20 0.34
▸ HTR1D P28221 1/20 0.34
▸ HTR1B P28222 1/20 0.34
▸ HTR2A P28223 1/20 0.34
▸ HTR2C P28335 1/20 0.34
▸ HTR7 P34969 1/20 0.34
▸ DRD3 P35462 1/20 0.34
▸ OPRK1 P41145 1/20 0.34
▸ HTR2B P41595 1/20 0.34

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
SCHEMBL4141836 0.91 SLC22A12 (0.33) ALDH1A1EPHA2KDREPHB4PRMT5
SCHEMBL4141839 0.91 SLC22A12 (0.33) ALDH1A1EPHA2KDREPHB4PRMT5
SCHEMBL4149886 0.88 PRMT5 (0.39) ALDH1A1EPHA2KDREPHB4DRD2
SCHEMBL14073983 0.85 MAP4K4 (0.32) ALDH1A1EPHA2KDREPHB4CNR1
SCHEMBL2994832 0.84 ALDH1A1 (0.33) ALDH1A1LMNACNR1PREP
SCHEMBL2994836 0.84 ALDH1A1 (0.33) ALDH1A1LMNACNR1PREP
SCHEMBL13772627 0.83 BTK (0.34) ALDH1A1LMNACNR1PREP
SCHEMBL4153302 0.83 SLC22A12 (0.34) ALDH1A1EPHA2KDREPHB4PRMT5
SCHEMBL13772295 0.82 SLC22A12 (0.34) ALDH1A1EPHA2KDREPHB4DRD2
SCHEMBL4144537 0.82 SLC22A12 (0.34) ALDH1A1EPHA2KDREPHB4DRD2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090181958-A1 SUBSTITUTED NITROGEN-CONTAINING HETEROBICYCLES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-07-16 — — US disclosed
US-7429597-B2 Substituted nitrogen-containing heterobicycles, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2008-09-30 — — US disclosed
US-20040176603-A1 Substituted nitrogen-containing heterobicycles, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-09-09 — — 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-20040176603-A1 Substituted nitrogen-containing heterobicycles, the preparation thereof and their use as pharmaceutical compositions F11, F12, F2 ALDH1A1 2355/4885EPHA2 4104/4885KDR 3669/4885
US-20090181958-A1 SUBSTITUTED NITROGEN-CONTAINING HETEROBICYCLES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS F12, F11, F2 ALDH1A1 3364/4885EPHA2 4341/4885KDR 3543/4885

“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.