SCHEMBL3329491

SCHEMBL3329491

COC(=O)[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1

nearest known ligand 0.58

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TACR3 P29371 20/20 0.58
TACR2 P21452 5/20 0.56
TSHR P16473 2/20 0.56
KDM4E B2RXH2 1/20 0.56
MEN1 O00255 1/20 0.56
ALDH1A1 P00352 1/20 0.56
CYP1A2 P05177 1/20 0.56
CYP3A4 P08684 1/20 0.56
NFKB1 P19838 1/20 0.56
MTOR P42345 1/20 0.56
BLM P54132 1/20 0.56
PMP22 Q01453 1/20 0.56
KMT2A Q03164 1/20 0.56
NPSR1 Q6W5P4 1/20 0.56
HSD17B10 Q99714 1/20 0.56
CYP2D6 P10635 1/20 0.56
CYP2C9 P11712 1/20 0.56

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
SCHEMBL1581228 1.00 TACR3 (0.58) TACR3TACR2TSHRKDM4EMEN1
SCHEMBL1581450 0.86 TACR3 (0.56) TACR3TACR2TSHRKDM4EMEN1
SCHEMBL1581328 0.85 TACR3 (0.56) TACR3TACR2TSHRKDM4EMEN1
SCHEMBL1581125 0.85 TACR3 (0.53) TACR3TACR2TSHRMEN1ALDH1A1
SCHEMBL3322299 0.85 TACR3 (0.53) TACR3TACR2TSHRMEN1ALDH1A1
SCHEMBL6450095 0.84 TACR3 (0.67) TACR3TACR2TSHRKDM4EMEN1
SCHEMBL6447661 0.84 TACR3 (0.67) TACR3TACR2TSHRKDM4EMEN1
SCHEMBL6447655 0.84 TACR3 (0.67) TACR3TACR2TSHRKDM4EMEN1
SCHEMBL6450103 0.84 TACR3 (0.67) TACR3TACR2TSHRKDM4EMEN1
SCHEMBL1581130 0.82 TACR3 (0.73) TACR3TACR2TSHRMEN1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100120850-A1 Quinoline Derivatives, Pharmaceutical Compositions Comprising Them, and Their Use in Treating Central Nervous System and Peripheral Diseases ASTRAZENECA AB (SE) 2010-05-13 US claimed
EP-2137155-A1 QUINOLINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS COMPRISING THEM, AND THEIR USE IN TREATING CENTRAL NERVOUS SYSTEM AND PERIPHERAL DISEASES AstraZeneca AB (SE) 2009-12-30 EP claimed
WO-2008115140-A1 QUINOLINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS COMPRISING THEM, AND THEIR USE IN TREATING CENTRAL NERVOUS SYSTEM AND PERIPHERAL DISEASES ASTRAZENECA AB (SE) 2008-09-25 WO claimed
US-20100120850-A1 Quinoline Derivatives, Pharmaceutical Compositions Comprising Them, and Their Use in Treating Central Nervous System and Peripheral Diseases ASTRAZENECA AB (SE) 2010-05-13 US disclosed
US-20100120850-A1 Quinoline Derivatives, Pharmaceutical Compositions Comprising Them, and Their Use in Treating Central Nervous System and Peripheral Diseases ASTRAZENECA AB (SE) 2010-05-13 US disclosed
US-20100120850-A1 Quinoline Derivatives, Pharmaceutical Compositions Comprising Them, and Their Use in Treating Central Nervous System and Peripheral Diseases ASTRAZENECA AB (SE) 2010-05-13 US disclosed
WO-2008115140-A1 QUINOLINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS COMPRISING THEM, AND THEIR USE IN TREATING CENTRAL NERVOUS SYSTEM AND PERIPHERAL DISEASES ASTRAZENECA AB (SE) 2008-09-25 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 (1 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-20100120850-A1 Quinoline Derivatives, Pharmaceutical Compositions Comprising Them, and Their Use in Treating Central Nervous System and Peripheral Diseases PMP22, RECQL, ACHE TACR3 531/4885TACR2 1434/4885TSHR 2105/4885

“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.