SCHEMBL1762832

SCHEMBL1762832

CCCC(CCC)n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3c(CC)cccc3CC)ncc21

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDK4 Q16654 1/20 0.49
HTR6 P50406 1/20 0.46
SCN9A Q15858 2/20 0.43
GRM1 Q13255 10/20 0.42
GRM5 P41594 9/20 0.42
EED O75530 1/20 0.41
RBBP4 Q09028 1/20 0.41
SUZ12 Q15022 1/20 0.41
EZH2 Q15910 1/20 0.41
DGAT2 Q96PD7 1/20 0.40
WNT3A P56704 1/20 0.39
CNR1 P21554 1/20 0.39
GABRP O00591 1/20 0.39
GABRD O14764 1/20 0.39
GABRA1 P14867 1/20 0.39
GABRB1 P18505 1/20 0.39
GABRG2 P18507 1/20 0.39
GABRB3 P28472 1/20 0.39
GABRA5 P31644 1/20 0.39
GABRA3 P34903 1/20 0.39

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
SCHEMBL5795537 0.84 PDK4 (0.46) PDK4HTR6SCN9AGRM1GRM5
SCHEMBL1762975 0.81 ALOX5AP (0.41) SCN9A
SCHEMBL1762815 0.80 GABRP (0.54) PDK4HTR6GRM1GRM5EED
SCHEMBL1762565 0.76 P2RY12 (0.33) HTR6SCN9A
SCHEMBL1762871 0.73 NR4A2 (0.37) CNR1
SCHEMBL1762870 0.72 FABP3 (0.38)
SCHEMBL1762598 0.70
SCHEMBL18409265 0.70 GRM1 (0.52) PDK4GRM1GRM5WNT3A
SCHEMBL5812818 0.70 TYRO3 (0.38)
SCHEMBL18409268 0.69 GRM1 (0.52) PDK4GRM1GRM5WNT3A

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-8633193-B2 Pyrrolo-pyridine, pyrrolo-pyrimidine and related heterocyclic compounds NOVARTIS AG (CH) 2014-01-21 US disclosed
US-20110118273-A1 PYRROLO-PYRIDINE, PYRROLO-PYRIMIDINE AND RELATED HETEROCYCLIC COMPOUNDS NOVARTIS INTERNATIONAL PHARMACEUTICAL LTD. (BM) 2011-05-19 US disclosed
US-7906528-B2 Such as 5-(2,6-diethyl-phenyl)-1H-pyrrolo[2,3-C]pyridine, which binds C5a receptors with high affinity; for treatment of inflammatory, cardiovascular, and immune system disorders; kits NOVARTIS INTERNATIONAL PHARMACEUTICAL LTD. (BM) 2011-03-15 US disclosed
US-20080267887-A1 Pyrrolo-Pyridine, Pyrrolo-Pyrimidine and Related Heterocyclic Compounds NEUROGEN CORPORATION (US) 2008-10-30 US disclosed
WO-2006042102-A2 PYRROLO-PYRIDINE, PYRROLO-PYRIMIDINE AND RELATED HETEROCYCLIC COMPOUNDS NEUROGEN CORPORATION (US) 2006-04-20 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 (2 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-20110118273-A1 PYRROLO-PYRIDINE, PYRROLO-PYRIMIDINE AND RELATED HETEROCYCLIC COMPOUNDS C5AR1, C5AR2, C3AR1 PDK4 874/4885HTR6 404/4885SCN9A 4420/4885
US-20080267887-A1 Pyrrolo-Pyridine, Pyrrolo-Pyrimidine and Related Heterocyclic Compounds C5AR1, C5AR2, C3AR1 PDK4 874/4885HTR6 404/4885SCN9A 4420/4885

“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.