Sugi Predict

Sugi Predict / Compounds / SCHEMBL4481436

SCHEMBL4481436

SCHEMBL4481436

CCOC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1c1cccc(C(F)(F)F)c1NC2=O

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ L3MBTL1 Q9Y468 1/20 0.41
▸ CYP3A4 P08684 1/20 0.40
▸ CYP2D6 P10635 1/20 0.40
▸ CYP2C9 P11712 1/20 0.40
▸ CYP2C19 P33261 1/20 0.40
▸ MEN1 O00255 5/20 0.39
▸ KMT2A Q03164 5/20 0.39
▸ KDM4E B2RXH2 4/20 0.39
▸ SIGMAR1 Q99720 2/20 0.39
▸ NPSR1 Q6W5P4 2/20 0.39
▸ POLB P06746 2/20 0.39
▸ CACNA1F O60840 1/20 0.39
▸ CACNA1D Q01668 1/20 0.39
▸ CACNA1S Q13698 1/20 0.39
▸ CACNA1C Q13936 1/20 0.39
▸ F10 P00742 1/20 0.39
▸ PRSS1 P07477 1/20 0.39
▸ LMNA P02545 2/20 0.38
▸ ALDH1A1 P00352 3/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38

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
SCHEMBL13627296 1.00 L3MBTL1 (0.41) L3MBTL1CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL4481434 1.00 L3MBTL1 (0.41) L3MBTL1CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL4246218 0.88 SIGMAR1 (0.39) MEN1KMT2AKDM4ESIGMAR1NPSR1
Hydrochloric Acid SCHEMBL4476757 0.87 SIGMAR1 (0.39) MEN1KMT2AKDM4ESIGMAR1NPSR1
SCHEMBL3137972 0.73 L3MBTL1 (0.43) L3MBTL1CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL3141592 0.72 KDM4E (0.44) L3MBTL1CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL3124156 0.70 ALDH1A1 (0.42) L3MBTL1CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL13637321 0.69 ALDH1A1 (0.43) KMT2AKDM4ESIGMAR1POLBALDH1A1
SCHEMBL13627302 0.69 ALDH1A1 (0.43) KMT2AKDM4ESIGMAR1POLBALDH1A1
SCHEMBL4492914 0.69 ALDH1A1 (0.43) KMT2AKDM4ESIGMAR1POLBALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7618980-B2 Pyrrolo(oxo)quinolines as 5HT ligands BRISTOL-MYERS SQUIBB COMPANY (US) 2009-11-17 — — US disclosed
US-20060014778-A1 (+-)-cis 6-Methoxy-8-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline; serotonin receptor modulators; obesity, diabetes, atherosclerosis, dyslipidemia; central nervous system diseases like anxiety, depression, OCD, panic disorder, psychosis, schizophrenia, sleep and sexual disorders, BRISTOL-MYERS SQUIBB COMPANY 2006-01-19 — — 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 (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-20060014778-A1 (+-)-cis 6-Methoxy-8-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline; serotonin receptor modulators; obesity, diabetes, atherosclerosis, dyslipidemia; central nervous system diseases like anxiety, depression, OCD, panic disorder, psychosis, schizophrenia, sleep and sexual disorders, HTR3B, HTR2C, HTR2B L3MBTL1 3053/4885CYP3A4 482/4885CYP2D6 218/4885

“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.