SCHEMBL3322299

SCHEMBL3322299

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

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TACR3 P29371 19/20 0.53
TACR2 P21452 8/20 0.53
CYP1A2 P05177 2/20 0.52
CYP3A4 P08684 2/20 0.52
CYP2C9 P11712 2/20 0.52
CYP2C19 P33261 2/20 0.52
CYP2D6 P10635 1/20 0.52
TACR1 P25103 1/20 0.52
OPRM1 P35372 1/20 0.52
MEN1 O00255 1/20 0.52
ALDH1A1 P00352 1/20 0.52
TP53 P04637 1/20 0.52
TSHR P16473 1/20 0.52
NFKB1 P19838 1/20 0.52
MAPK1 P28482 1/20 0.52
BLM P54132 1/20 0.52
PMP22 Q01453 1/20 0.52
KMT2A Q03164 1/20 0.52
ATM Q13315 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52

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
SCHEMBL1581125 1.00 TACR3 (0.53) TACR3TACR2CYP1A2CYP3A4CYP2C9
SCHEMBL2010542 0.86 TACR3 (0.73) TACR3TACR2CYP1A2CYP3A4CYP2C9
SCHEMBL1581130 0.86 TACR3 (0.73) TACR3TACR2CYP1A2CYP3A4CYP2C9
SCHEMBL1581228 0.85 TACR3 (0.58) TACR3TACR2CYP1A2CYP3A4CYP2C9
SCHEMBL3329491 0.85 TACR3 (0.58) TACR3TACR2CYP1A2CYP3A4CYP2C9
SCHEMBL1581349 0.85 TACR3 (0.59) TACR3TACR2CYP1A2CYP3A4CYP2C9
SCHEMBL1581353 0.84 TACR3 (0.71) TACR3TACR2CYP2C9
SCHEMBL3326515 0.84 TACR3 (0.71) TACR3TACR2CYP2C9
SCHEMBL1581275 0.83 TACR3 (0.59) TACR3TACR2OPRM1TRPV4
SCHEMBL8192454 0.83 TACR3 (0.57) TACR3TACR2CYP1A2CYP3A4CYP2C9

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-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
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 1434/4885CYP1A2 75/4885

“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.