SCHEMBL4086879

SCHEMBL4086879

CC(C)Nc1ccc(F)cc1[N+](=O)[O-]

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 4/20 0.61
TDP1 Q9NUW8 2/20 0.49
ATM Q13315 1/20 0.49
KCNMA1 Q12791 1/20 0.48
MAPT P10636 4/20 0.48
CYP1A2 P05177 1/20 0.48
CYP3A4 P08684 1/20 0.48
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
CRHBP P24387 1/20 0.48
CRHR2 Q13324 1/20 0.48
RXFP1 Q9HBX9 1/20 0.47
POLB P06746 1/20 0.47
ALDH1A1 P00352 3/20 0.46
MAPK1 P28482 2/20 0.45
ALDH3A1 P30838 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.44
LMNA P02545 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
EPAS1 Q99814 1/20 0.43

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
SCHEMBL30135470 0.87 MAPT (0.58) HCAR3TDP1ATMMAPTCYP1A2
SCHEMBL2975856 0.87 MAPT (0.58) HCAR3TDP1ATMMAPTCYP1A2
SCHEMBL8950156 0.85 HCAR3 (0.48) HCAR3KCNMA1MAPTCYP1A2CYP3A4
SCHEMBL9524361 0.83 HCAR3 (0.69) HCAR3MAPTALDH1A1MAPK1L3MBTL1
SCHEMBL7348011 0.82 KCNMA1 (0.48) HCAR3TDP1ATMKCNMA1MAPT
SCHEMBL10249208 0.81 HCAR3 (0.63) HCAR3KCNMA1MAPTCYP1A2CYP3A4
SCHEMBL10089736 0.81 CRHBP (0.68) HCAR3TDP1MAPTCYP1A2CYP3A4
SCHEMBL30016445 0.81 HCAR3 (0.58) HCAR3TDP1ATMKCNMA1MAPT
SCHEMBL103506 0.81 HCAR3 (0.58) HCAR3TDP1ATMKCNMA1MAPT
SCHEMBL7369772 0.80 HCAR3 (0.61) HCAR3TDP1KCNMA1MAPTCYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090099164-A1 Phenylaminopropanol Derivatives and Methods of Their Use WYETH (US) 2009-04-16 US disclosed
US-7517899-B2 Phenylaminopropanol derivatives and methods of their use WYETH (US) 2009-04-14 US disclosed
US-20090093469-A1 Phenylaminopropanol Derivatives and Methods of Their Use WYETH (US) 2009-04-09 US disclosed
EP-1732887-B1 1-(1H-INDOL-1-YL)-3-(4-METHYLPIPERAZIN-1-YL)-1-PHENYL PROPAN-2-OL DERIVATIVES AND RELATED COMPOUNDS AS MODULATORS OF THE NOREPINEPHRINE (NE) AND THE SEROTONINE (5-HT) ACTIVITY AND THE MONOAMINE REUPTAKE FOR THE TREATMENT OF VASOMOTOR SYMPTOMS (VMS) WYETH CORP (US) 2008-01-09 EP disclosed
US-20050222148-A1 Phenylaminopropanol derivatives and methods of their use WYETH (US) 2005-10-06 US disclosed
US-5534521-A SEROTONIN ANTAGONISTS G. D. SEARLE & CO. (US) 1996-07-09 US disclosed
US-5521193-A SEROTONIN AGONISTS AND ANTAGONISTS G. D. SEARLE & CO. (US) 1996-05-28 US disclosed
EP-0507650-B1 Piperidine derivatives, their preparation and their therapeutic application SYNTHELABO (FR) 1996-05-22 EP disclosed
US-5300512-A Antiserotonine agents; antagonist or agonist G. D. SEARLE & CO. (US) 1994-04-05 US disclosed
US-5280030-A Containing 1-benz(oxazole, thiazole or imidazole)-4-imidazole piperidine compound SYNTHELABO (FR) 1994-01-18 US disclosed
US-5280028-A Containing ketone structure in position2 G. D. SEARLE & CO. (US) 1994-01-18 US disclosed
WO-1994000449-A1 BENZIMIDAZOLE COMPOUNDS G.D. SEARLE & CO. (US) 1994-01-06 WO disclosed
WO-1994000454-A1 BENZIMIDAZOLE COMPOUNDS G.D. SEARLE & CO. (US) 1994-01-06 WO disclosed
EP-0507650-A1 Piperidine derivatives, their preparation and their therapeutic application SYNTHELABO (FR) 1992-10-07 EP 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 (3 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-20090099164-A1 Phenylaminopropanol Derivatives and Methods of Their Use PAH, PNMT, COMT HCAR3 1891/4885TDP1 322/4885ATM 1594/4885
US-20050222148-A1 Phenylaminopropanol derivatives and methods of their use PAH, PNMT, COMT HCAR3 1891/4885TDP1 322/4885ATM 1594/4885
US-20090093469-A1 Phenylaminopropanol Derivatives and Methods of Their Use PAH, PNMT, COMT HCAR3 1891/4885TDP1 322/4885ATM 1594/4885

“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.