Sugi Predict

Sugi Predict / Compounds / SCHEMBL4898879

SCHEMBL4898879

SCHEMBL4898879

Cc1cc2c(CCC3CO3)c(C)ccc2[nH]1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HPGD P15428 4/20 0.36
▸ LMNA P02545 2/20 0.36
▸ HTR6 P50406 4/20 0.35
▸ HSD17B10 Q99714 4/20 0.35
▸ HTR1D P28221 3/20 0.35
▸ HTR7 P34969 3/20 0.35
▸ MAPK1 P28482 3/20 0.35
▸ CYP1A2 P05177 3/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ CYP2D6 P10635 1/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ HTR3A P46098 1/20 0.35
▸ TDP1 Q9NUW8 1/20 0.35
▸ ALDH1A1 P00352 6/20 0.34
▸ KDM4E B2RXH2 6/20 0.34
▸ GAA P10253 4/20 0.34
▸ MAPT P10636 3/20 0.34
▸ RXFP1 Q9HBX9 2/20 0.34
▸ L3MBTL1 Q9Y468 1/20 0.34

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
SCHEMBL4898904 0.78 CYP1A2 (0.37) LMNAHTR6CYP1A2GAARXFP1
SCHEMBL27624769 0.69 NQO2 (0.43) HPGDLMNAHSD17B10MAPK1CYP1A2
SCHEMBL11395852 0.69 CYP1A2 (0.39) HPGDLMNAHTR6HSD17B10CYP1A2
SCHEMBL476362 0.68 HTR1D (0.59) HPGDHTR6HSD17B10HTR1DHTR7
SCHEMBL4898889 0.68 ALDH1A1 (0.34) HPGDLMNAMAPK1CYP1A2ALDH1A1
SCHEMBL4424885 0.67 NQO2 (0.57) HPGDLMNAHSD17B10MAPK1CYP1A2
SCHEMBL4891437 0.66 ALDH1A1 (0.55) LMNACYP3A4CYP2D6TDP1ALDH1A1
SCHEMBL4891430 0.66 ALDH1A1 (0.55) LMNACYP3A4CYP2D6TDP1ALDH1A1
SCHEMBL4900583 0.66 ALDH1A1 (0.55) LMNACYP3A4CYP2D6TDP1ALDH1A1
SCHEMBL370588 0.63 KEAP1 (0.50) HPGDLMNAHSD17B10MAPK1CYP1A2

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 HPGD 586/4885LMNA 2932/4885HTR6 16/4885
US-20130331395-A1 BRIDGED ARYL PIPERAZINES DERIVATIVES USEFUL FOR THE TREATMENT OF CNS, GI-URINARY AND REPRODUCTIVE DISORDERS HTR1A, HTR5A, TPH1 HPGD 586/4885LMNA 2932/4885HTR6 16/4885

“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.