SCHEMBL3130191

SCHEMBL3130191

FC(F)(F)c1ccccc1CNc1cc2c3c(c1)[C@H]1CNC[C@H]1CN3CC2

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.41
PTGES O14684 1/20 0.35
MRGPRX1 Q96LB2 1/20 0.34
EPHX2 P34913 6/20 0.34
CYP2C9 P11712 2/20 0.34
C5AR1 P21730 5/20 0.33
UTS2R Q9UKP6 1/20 0.33
STAT6 P42226 1/20 0.33
MAPT P10636 2/20 0.32
KDM4E B2RXH2 1/20 0.32
MEN1 O00255 1/20 0.32
ALDH1A1 P00352 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
HPGD P15428 1/20 0.32
ALOX15 P16050 1/20 0.32
KMT2A Q03164 1/20 0.32
HSD17B10 Q99714 1/20 0.32

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
SCHEMBL3132831 0.95 GAA (0.40) GAAPTGESMRGPRX1EPHX2CYP2C9
SCHEMBL3140385 0.84 HTR2A (0.34) GAA
SCHEMBL3133966 0.84 P2RX7 (0.35) GAAEPHX2
SCHEMBL3137805 0.84 KCNT1 (0.36) GAA
SCHEMBL3131283 0.83 GRIN2D (0.40) GAAMAPTKDM4EMEN1ALDH1A1
SCHEMBL3138303 0.82 EPHX2 (0.36) GAAEPHX2CYP2C9MAPTKDM4E
SCHEMBL3124188 0.81 CD38 (0.38) MAPTKDM4EMEN1ALDH1A1CYP3A4
SCHEMBL3134900 0.80 DRD1 (0.35) GAAEPHX2MAPTKDM4EMEN1
SCHEMBL3136866 0.80 HTR2A (0.36) MAPTMEN1ALDH1A1KMT2A
SCHEMBL13627340 0.80 GAA (0.38) GAAMRGPRX1EPHX2CYP2C9C5AR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1399445-B9 SUBSTITUTED PYRROLOQUINOLINES AND PYRIDOQUINOLINES AS SEROTONIN AGONISTS AND ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2010-07-21 EP disclosed
EP-1399445-B1 SUBSTITUTED PYRROLOQUINOLINES AND PYRIDOQUINOLINES AS SEROTONIN AGONISTS AND ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2009-08-05 EP disclosed
US-6777406-B2 SUCH AS PYRIDO(3,2,1-IJ)PYRROLO(3,4-C)QUINOLIN-8-ONE DERI-VATIVES; CENTRAL NERVOUS SYSTEM DISORDERS; GASTROINTESTINAL DISORDERS BRISTOL-MYERS SQUIBB PHARMA COMPANY 2004-08-17 US disclosed
US-20040092502-A1 SUBSTITUTED PYRROLOQUINOLINES AND PYRIDOQUINOLINES AS SEROTONIN AGONISTS AND ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY, (FORMERLY D/B/A DUPONT PHARMACEUTICALS COMPANY) 2004-05-13 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-20040092502-A1 SUBSTITUTED PYRROLOQUINOLINES AND PYRIDOQUINOLINES AS SEROTONIN AGONISTS AND ANTAGONISTS HTR1B, HTR2B, HTR1A GAA 3057/4885PTGES 935/4885MRGPRX1 47/4885

“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.