SCHEMBL3132755

SCHEMBL3132755

CC(C)(C)OC(=O)N1CCCOc2ccccc21

nearest known ligand 0.54

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 1/20 0.54
KDM1A O60341 1/20 0.47
PDK1 Q15118 1/20 0.46
MAPT P10636 4/20 0.44
USP30 Q70CQ3 1/20 0.44
POLB P06746 1/20 0.44
HDAC1 Q13547 2/20 0.44
HDAC6 Q9UBN7 2/20 0.44
GRM7 Q14831 1/20 0.43
LMNA P02545 2/20 0.43
RXFP1 Q9HBX9 2/20 0.43
THRB P10828 1/20 0.43
BCHE P06276 1/20 0.43
HSD17B3 P37058 1/20 0.42
KMT2A Q03164 1/20 0.41
SLC22A12 Q96S37 1/20 0.40

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
SCHEMBL29628537 0.92 NOTUM (0.64) NOTUMKDM1APDK1MAPTUSP30
SCHEMBL3540362 0.92 NOTUM (0.64) NOTUMKDM1APDK1MAPTUSP30
SCHEMBL23142269 0.83 KDM4E (0.45) KDM1AMAPTUSP30POLBLMNA
SCHEMBL6172239 0.82 LMNA (0.42) KDM1AMAPTUSP30LMNATHRB
SCHEMBL29620812 0.82 LMNA (0.42) KDM1AMAPTUSP30LMNATHRB
SCHEMBL31371813 0.81 USP30 (0.43) NOTUMPDK1MAPTUSP30POLB
SCHEMBL6183885 0.81 EGFR (0.41) KDM1AMAPTUSP30THRB
SCHEMBL25937457 0.81 GRM7 (0.47) NOTUMMAPTGRM7LMNARXFP1
SCHEMBL12405441 0.80 EGFR (0.46) MAPTUSP30THRBKMT2A
SCHEMBL14243176 0.80 UCHL1 (0.47) NOTUMKDM1AUSP30HDAC1HDAC6

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 NOTUM 3618/4885KDM1A 1319/4885PDK1 4607/4885

“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.