SCHEMBL127104

SCHEMBL127104

[S]CCc1ccc2ccccc2c1

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.56
CYP2A6 P11509 1/20 0.56
SIGMAR1 Q99720 1/20 0.53
HRH3 Q9Y5N1 1/20 0.52
SLC6A4 P31645 1/20 0.47
HTR2A P28223 1/20 0.47
HTR2C P28335 1/20 0.47
HTR2B P41595 1/20 0.47
HDAC1 Q13547 1/20 0.45
HDAC8 Q9BY41 1/20 0.45
MC4R P32245 1/20 0.44
MC5R P33032 1/20 0.44
KMT2A Q03164 1/20 0.44
SLC13A5 Q86YT5 1/20 0.44
PDPK1 O15530 1/20 0.44

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
SCHEMBL330100 0.87 SIGMAR1 (0.59) CYP1A2CYP2A6SIGMAR1HRH3SLC6A4
SCHEMBL6240981 0.85 CYP1A2 (0.65) CYP1A2CYP2A6SIGMAR1HRH3SLC6A4
SCHEMBL29560700 0.85 CYP1A2 (0.65) CYP1A2CYP2A6SIGMAR1HRH3SLC6A4
SCHEMBL130253 0.85 SIGMAR1 (0.58) CYP1A2CYP2A6SIGMAR1HRH3SLC6A4
SCHEMBL132304 0.84 SIGMAR1 (0.56) CYP1A2CYP2A6SIGMAR1HRH3SLC6A4
SCHEMBL133842 0.84 SIGMAR1 (0.56) CYP1A2CYP2A6SIGMAR1HRH3SLC6A4
SCHEMBL30746339 0.81 SIGMAR1 (0.68) CYP1A2CYP2A6SIGMAR1HRH3SLC6A4
SCHEMBL30418669 0.81 SIGMAR1 (0.68) CYP1A2CYP2A6SIGMAR1HRH3SLC6A4
SCHEMBL130981 0.81 CYP1A2 (0.60) CYP1A2CYP2A6SIGMAR1HRH3HTR2A
SCHEMBL8670812 0.79 PLAU (0.59) CYP1A2CYP2A6SIGMAR1HRH3KMT2A

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 128 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3861001-B1 BORON CONTAINING PDE4 INHIBITORS PFIZER (US) 2023-12-13 EP disclosed
US-20230148402-A1 Boron Containing PDE4 Inhibitors PFIZER INC. (US) 2023-05-11 US disclosed
US-11559538-B2 Substituted 1,2-oxaborolan-2-ols as PDE4 inhibitors PFIZER INC. (US) 2023-01-24 US disclosed
EP-3861001-A1 BORON CONTAINING PDE4 INHIBITORS Pfizer Inc. (US) 2021-08-11 EP disclosed
US-10946031-B2 PDE4 inhibitor (R)-4-(5-(4-methoxy-3-propoxyphenyl)pyridin-3-yl)-1,2-oxaborolan-2-ol PFIZER INC. (US) 2021-03-16 US disclosed
US-20210069219-A1 Boron Containing PDE4 Inhibitors PFIZER INC. (US) 2021-03-11 US disclosed
WO-2020070651-A1 BORON CONTAINING PDE4 INHIBITORS PFIZER INC. (US) 2020-04-09 WO disclosed
US-20200108083-A1 Boron Containing PDE4 Inhibitors PFIZER INC. (US) 2020-04-09 US disclosed
US-9889115-B2 Fitness assay and associated methods BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2018-02-13 US disclosed
EP-1088098-B2 FITNESS ASSAY AND METHODS FOR REDUCING RESISTANCE OF HIV TO THERAPY US OF AMERICA REPRESENTED BY THE SECRETARY DEPT OF HEALTH AND HUMAN SERVICES (US) 2015-07-01 EP disclosed
EP-1352650-A1 INHIBITORS AGAINST THE PRODUCTION AND RELEASE OF INFLAMMATORY CYTOKINES Institute of Medicinal Molecular Design, Inc. (JP) 2003-10-15 EP disclosed
EP-1338595-A2 Xanthine derivatives as DPP-IV inhibitors Eisai Co., Ltd. (JP) 2003-08-27 EP disclosed
US-6596751-B2 An insulin resistance improving agent, hypoglycemic agent, immunoregulatory agent, aldose reductase inhibitor, 5-lipoxygenase inhibitor, peroxidized lipid production suppressor, PPAR. activator, leukotriene antagonist, adipose SANKYO COMPANY LIMITED (JP) 2003-07-22 US disclosed
WO-2003049746-A2 COMBINATION OF CYTOCHOME P450 DEPENDENT PROTEASE INHIBITORS TIBOTEC PHARMACEUTICALS LTD. (IE) 2003-06-19 WO disclosed
US-20030069294-A1 Alpha-substituted carboxylic acid derivatives SANKYO COMPANY, LIMITED (JP) 2003-04-10 US disclosed
EP-1216980-A1 CARBOXYLIC ACID DERIVATIVES AND DRUGS CONTAINING THE SAME Eisai Co., Ltd. (JP) 2002-06-26 EP disclosed
EP-1167357-A1 ALPHA-SUBSTITUTED CARBOXYLIC ACID DERIVATIVES Sankyo Company, Limited (JP) 2002-01-02 EP disclosed
EP-1088098-A2 FITNESS ASSAY AND ASSOCIATED METHODS UNITED STATES OF AMERICA REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND SOCIAL SERVICES (US) 2001-04-04 EP disclosed
WO-1999067254-A2 MULTI-DRUG RESISTANT RETROVIRAL PROTEASE INHIBITORS AND USE THEREOF THE UNITED STATES OF AMERICA REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 1999-12-29 WO disclosed
WO-1999067417-A2 FITNESS ASSAY AND ASSOCIATED METHODS THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 1999-12-29 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 (6 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-11559538-B2 Substituted 1,2-oxaborolan-2-ols as PDE4 inhibitors PDE4B, PDE4A, PDE3B CYP1A2 391/4885CYP2A6 621/4885SIGMAR1 3896/4885
US-20030069294-A1 Alpha-substituted carboxylic acid derivatives SLC5A1, SLC2A1, GPR119 CYP1A2 297/4885CYP2A6 374/4885SIGMAR1 950/4885
US-20210069219-A1 Boron Containing PDE4 Inhibitors PDE4B, PDE4A, PDE3B CYP1A2 1070/4885CYP2A6 1208/4885SIGMAR1 4207/4885
US-20200108083-A1 Boron Containing PDE4 Inhibitors PDE4B, PDE4A, PDE3B CYP1A2 1070/4885CYP2A6 1208/4885SIGMAR1 4207/4885
US-20230148402-A1 Boron Containing PDE4 Inhibitors PDE4B, PDE4A, PDE3B CYP1A2 1070/4885CYP2A6 1208/4885SIGMAR1 4207/4885
US-10946031-B2 PDE4 inhibitor (R)-4-(5-(4-methoxy-3-propoxyphenyl)pyridin-3-yl)-1,2-oxaborolan-2-ol PDE4A, PDE4B, PDE12 CYP1A2 550/4885CYP2A6 780/4885SIGMAR1 2906/4885

“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.