Sugi Predict

Sugi Predict / Compounds / SCHEMBL4898909

SCHEMBL4898909

SCHEMBL4898909

Cc1cc2c(C(C)C3CO3)cccc2[nH]1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GAA P10253 2/20 0.38
▸ RXFP1 Q9HBX9 2/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ HTR1A P08908 4/20 0.36
▸ ABCB11 O95342 1/20 0.36
▸ ADRA2A P08913 1/20 0.36
▸ PTGS1 P23219 1/20 0.36
▸ SLC6A2 P23975 1/20 0.36
▸ OPRM1 P35372 1/20 0.36
▸ DRD3 P35462 1/20 0.36
▸ LMNA P02545 1/20 0.35
▸ NQO2 P16083 1/20 0.33
▸ MEN1 O00255 1/20 0.32
▸ KMT2A Q03164 1/20 0.32
▸ CASR P41180 2/20 0.32
▸ F12 P00748 1/20 0.31
▸ PIK3CA P42336 1/20 0.31
▸ ALDH1A1 P00352 2/20 0.31
▸ KDM4E B2RXH2 1/20 0.31
▸ MAPT P10636 1/20 0.31

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
SCHEMBL24804024 0.77 CYP1A2 (0.47) GAARXFP1CYP1A2HTR1AABCB11
SCHEMBL4891836 0.77 ULK1 (0.42) GAACYP1A2HTR1ALMNAMEN1
SCHEMBL4898889 0.77 ALDH1A1 (0.34) GAARXFP1CYP1A2LMNANQO2
SCHEMBL25134416 0.74 GAA (0.44) GAARXFP1CYP1A2HTR1AABCB11
SCHEMBL24102936 0.73 GAA (0.46) GAARXFP1CYP1A2HTR1AABCB11
SCHEMBL6755000 0.69 GAA (0.42) GAARXFP1CYP1A2HTR1AABCB11
SCHEMBL11395852 0.69 CYP1A2 (0.39) GAARXFP1CYP1A2HTR1AABCB11
SCHEMBL4898904 0.67 CYP1A2 (0.37) GAARXFP1CYP1A2HTR1AABCB11
SCHEMBL1650595 0.67 CYP1A2 (0.55) GAARXFP1CYP1A2HTR1AABCB11
SCHEMBL8230643 0.66 DAO (0.56) GAARXFP1CYP1A2LMNANQO2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130331395-A1 BRIDGED ARYL PIPERAZINES DERIVATIVES USEFUL FOR THE TREATMENT OF CNS, GI-URINARY AND REPRODUCTIVE DISORDERS JANSSEN PHARMACEUTICA NV (BE) 2013-12-12 — — US disclosed
US-8530475-B2 Serotonin reuptake inhibitors and antagonists of the serotonin 1A receptor; compounds are based on 7,9-diazabicyclo(4.2.2)dec-3-ene ring JANSSEN PHARMACEUTICA NV 2013-09-10 — — US disclosed
US-20080070919-A1 BRIDGED ARYL PIPERAZINES DERIVATIVES USEFUL FOR THE TREATMENT OF CNS, GI-URINARY AND REPRODUCTIVE DISORDERS CREIGHTON CHRISTOPHER J 2008-03-20 — — 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 (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-20080070919-A1 BRIDGED ARYL PIPERAZINES DERIVATIVES USEFUL FOR THE TREATMENT OF CNS, GI-URINARY AND REPRODUCTIVE DISORDERS HTR1A, HTR5A, TPH1 GAA 1552/4885RXFP1 604/4885CYP1A2 91/4885
US-20130331395-A1 BRIDGED ARYL PIPERAZINES DERIVATIVES USEFUL FOR THE TREATMENT OF CNS, GI-URINARY AND REPRODUCTIVE DISORDERS HTR1A, HTR5A, TPH1 GAA 1552/4885RXFP1 604/4885CYP1A2 91/4885

“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.