Sugi Predict

Sugi Predict / Compounds / SCHEMBL6715574

SCHEMBL6715574

SCHEMBL6715574

O=C1CCc2cccc(OCC(=O)c3c4n(c5ccccc35)CCNCC4)c21

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTR2A P28223 7/20 0.53
▸ HTR2C P28335 7/20 0.53
▸ ABCB1 P08183 1/20 0.42
▸ KDM4E B2RXH2 2/20 0.36
▸ CYP1A2 P05177 1/20 0.36
▸ CYP3A4 P08684 1/20 0.36
▸ CYP2C9 P11712 1/20 0.36
▸ CYP2C19 P33261 1/20 0.36
▸ HTT P42858 1/20 0.36
▸ ALDH1A1 P00352 2/20 0.34
▸ HPGD P15428 2/20 0.34
▸ RXFP1 Q9HBX9 1/20 0.34
▸ REN P00797 4/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33
▸ ROCK2 O75116 1/20 0.32
▸ TNKS O95271 1/20 0.32
▸ PARP1 P09874 1/20 0.32
▸ ROCK1 Q13464 1/20 0.32
▸ PARP14 Q460N5 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
SCHEMBL6810496 0.91 HTR2A (0.45) HTR2AHTR2CABCB1CYP1A2CYP2C9
SCHEMBL6718311 0.86 HTR2A (0.53) HTR2AHTR2CABCB1KDM4EHTT
SCHEMBL6711544 0.85 HTR2A (0.58) HTR2AHTR2CKDM4ECYP1A2CYP3A4
SCHEMBL6714228 0.85 HTR2C (0.53) HTR2AHTR2CKDM4ECYP1A2CYP3A4
SCHEMBL6716128 0.83 HTR2C (0.61) HTR2AHTR2CKDM4EHTTALDH1A1
SCHEMBL6711312 0.83 HTR2A (0.58) HTR2AHTR2CKDM4EHTTALDH1A1
SCHEMBL6713960 0.83 HTR2C (0.58) HTR2AHTR2CKDM4EALDH1A1HPGD
SCHEMBL6714333 0.83 HTR2C (0.58) HTR2AHTR2CKDM4EALDH1A1REN
SCHEMBL6718513 0.83 HTR2A (0.55) HTR2AHTR2CKDM4EHTTALDH1A1
SCHEMBL6714494 0.83 HTR2A (0.51) HTR2AHTR2CABCB1KDM4EALDH1A1

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-20040209870-A1 Novel 2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole compounds ENNIS MICHAEL DALTON (US) 2004-10-21 — — US disclosed
US-6734301-B2 5-HT LIGANDS USED TO TREAT CENTRAL NERVOUS SYSTEM DISORDERS PHARMACIA & UPJOHN COMPANY 2004-05-11 — — US disclosed
EP-1328525-A2 2,3,4,5-TETRAHYDRO-1H-[1,4]DIAZEPINO[1,7-A]INDOLE COMPOUNDS PHARMACIA & UPJOHN COMPANY (US) 2003-07-23 — — EP disclosed
US-20020002161-A1 Novel 2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole compounds PHARMACIA & UPJOHN COMPANY 2002-01-03 — — US disclosed
WO-2001072752-A2 2,3,4,5-TETRAHYDRO-1H-[1,4]DIAZEPINO[1,7-a]INDOLE COMPOUNDS PHARMACIA & UPJOHN COMPANY (US) 2001-10-04 — — 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-20020002161-A1 Novel 2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole compounds HTR1D, HTR1A, HTR1E HTR2A 18/4885HTR2C 7/4885ABCB1 945/4885
US-20040209870-A1 Novel 2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole compounds HCRTR2, NR2C2, RCOR3 HTR2A 1403/4885HTR2C 553/4885ABCB1 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.