Sugi Predict

Sugi Predict / Compounds / SCHEMBL4898904

SCHEMBL4898904

SCHEMBL4898904

Cc1cc2c(CCC3CO3)cccc2[nH]1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.37
▸ GAA P10253 1/20 0.37
▸ RXFP1 Q9HBX9 1/20 0.37
▸ OPRL1 P41146 6/20 0.35
▸ DAO P14920 1/20 0.35
▸ DDO Q99489 1/20 0.35
▸ SLC6A2 P23975 2/20 0.35
▸ SLC6A4 P31645 1/20 0.35
▸ LMNA P02545 1/20 0.34
▸ HTR6 P50406 1/20 0.34
▸ HCRTR1 O43613 1/20 0.34
▸ HCRTR2 O43614 1/20 0.34
▸ HTR1A P08908 2/20 0.33
▸ ABCB11 O95342 1/20 0.33
▸ ADRA2A P08913 1/20 0.33
▸ PTGS1 P23219 1/20 0.33
▸ OPRM1 P35372 1/20 0.33
▸ DRD3 P35462 1/20 0.33
▸ NQO2 P16083 1/20 0.33
▸ DHFR P00374 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
SCHEMBL11395852 0.85 CYP1A2 (0.39) CYP1A2GAARXFP1OPRL1DAO
SCHEMBL4898879 0.78 HPGD (0.36) CYP1A2GAARXFP1SLC6A2LMNA
SCHEMBL4891830 0.77 HTR1A (0.44) GAAHTR6HTR1ADHFR
SCHEMBL8262386 0.75 BCHE (0.47) SLC6A2SLC6A4DHFR
SCHEMBL4891437 0.73 ALDH1A1 (0.55) SLC6A2SLC6A4LMNAHTR1AABCB11
SCHEMBL4900583 0.73 ALDH1A1 (0.55) SLC6A2SLC6A4LMNAHTR1AABCB11
SCHEMBL4891430 0.73 ALDH1A1 (0.55) SLC6A2SLC6A4LMNAHTR1AABCB11
SCHEMBL14531557 0.73 DAO (0.60) CYP1A2GAARXFP1DAODDO
SCHEMBL5728764 0.72 GAA (0.46) CYP1A2GAARXFP1DAODDO
SCHEMBL11346334 0.71 TAAR1 (0.50) DAOSLC6A2SLC6A4LMNA

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 CYP1A2 91/4885GAA 1552/4885RXFP1 604/4885
US-20130331395-A1 BRIDGED ARYL PIPERAZINES DERIVATIVES USEFUL FOR THE TREATMENT OF CNS, GI-URINARY AND REPRODUCTIVE DISORDERS HTR1A, HTR5A, TPH1 CYP1A2 91/4885GAA 1552/4885RXFP1 604/4885

“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.