SCHEMBL178565

SCHEMBL178565

COc1cccc(OC(C)C)c1

nearest known ligand 0.57

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 1/20 0.57
MTNR1A P48039 9/20 0.53
MTNR1B P49286 9/20 0.53
ACHE P22303 1/20 0.52
TAAR1 Q96RJ0 2/20 0.50
CES2 O00748 1/20 0.50
CES1 P23141 1/20 0.50
CA1 P00915 1/20 0.50
CA2 P00918 1/20 0.50
CA7 P43166 1/20 0.50
CA9 Q16790 1/20 0.50
ALDH1A1 P00352 1/20 0.50
CYP3A4 P08684 1/20 0.50
LMNA P02545 1/20 0.48
RXRA P19793 1/20 0.47
RXRB P28702 1/20 0.47
PARP1 P09874 1/20 0.47

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
SCHEMBL2968363 0.91 RXRA (0.53) NPSR1CA2ALDH1A1LMNARXRA
SCHEMBL17789991 0.84 MTNR1A (0.47) NPSR1MTNR1AMTNR1BACHETAAR1
SCHEMBL25179436 0.83 MTNR1B (0.54) MTNR1AMTNR1BACHECES2CES1
SCHEMBL3876533 0.83 MTNR1A (0.50) NPSR1MTNR1AMTNR1BACHETAAR1
SCHEMBL4572866 0.83 MTNR1A (0.50) NPSR1MTNR1AMTNR1BACHETAAR1
SCHEMBL30333595 0.83 MTNR1B (0.54) MTNR1AMTNR1BACHECES2CES1
SCHEMBL13791773 0.83 MTNR1A (0.50) NPSR1MTNR1AMTNR1BACHETAAR1
SCHEMBL11578736 0.83 TAAR1 (0.56) NPSR1MTNR1AMTNR1BACHETAAR1
1,3-Dimethoxybenzene SCHEMBL9350 0.83 ACHE (0.70) ACHETAAR1CES2CES1CA1
1,3-Dimethoxybenzene SCHEMBL901285 0.83 ACHE (0.70) ACHETAAR1CES2CES1CA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8088797-B2 Substituted N-(4-cyano-1H-pyrazol-3-yl)methylamine derivatives, preparation thereof and therapeutic use thereof SANOFI-AVENTIS (FR) 2012-01-03 US claimed
US-20100041709-A1 SUBSTITUTED N-(4-CYANO-1H-PYRAZOL-3-YL)METHYLAMINE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF SANOFI-AVENTIS (FR) 2010-02-18 US claimed
US-12336981-B2 Compounds and compositions for the inhibition of NAMPT VALO HEALTH, INC. (US) 2025-06-24 US disclosed
US-RE50030-E1 Methods to treat lymphoplasmacytic lymphoma DANA-FARBER CANCER INSTITUTE, INC. (US) 2024-07-02 US disclosed
US-20230346753-A1 NOVEL COMPOUNDS AND COMPOSITIONS FOR THE INHIBITION OF NAMPT VALO HEALTH, INC. 2023-11-02 US disclosed
US-20230346753-A1 NOVEL COMPOUNDS AND COMPOSITIONS FOR THE INHIBITION OF NAMPT VALO HEALTH, INC. 2023-11-02 US disclosed
US-20230346753-A1 NOVEL COMPOUNDS AND COMPOSITIONS FOR THE INHIBITION OF NAMPT VALO HEALTH, INC. 2023-11-02 US disclosed
US-11547701-B2 Compounds and compositions for the inhibition of NAMPT VALO HEALTH, INC. (US) 2023-01-10 US disclosed
US-11547701-B2 Compounds and compositions for the inhibition of NAMPT VALO HEALTH, INC. (US) 2023-01-10 US disclosed
US-20210252011-A1 TREATMENT OF GLIOBLASTOMA WITH FASN INHIBITORS CORNELL UNIVERSITY 2021-08-19 US disclosed
US-20210244717-A1 NOVEL COMPOUNDS AND COMPOSITIONS FOR THE INHIBITION OF NAMPT Valo Health, LLC 2021-08-12 US disclosed
EP-0389162-B1 2,5,6,7-Tetranor-4,8-inter-m-phenylene PGI2 derivatives TORAY INDUSTRIES (JP) 1993-12-08 EP disclosed
US-5086071-A Improved chemical stability and ppotent in vivo TORAY INDUSTRIES, INC. (JP) 1992-02-04 US disclosed
EP-0232776-B1 2,5,6,7-TETRANOR-4,8-INTER-M-PHENYLENE PGI2 DERIVATIVES TORAY INDUSTRIES, INC. (JP) 1990-10-24 EP disclosed
EP-0389162-A1 2,5,6,7-Tetranor-4,8-inter-m-phenylene PGI2 derivatives TORAY INDUSTRIES, INC. (JP) 1990-09-26 EP disclosed
EP-0365678-A1 2,5,6,7-TETRANOR-4,8-INTER-m-PHENYLENE PGI 2 DERIVATIVES, PROCESS FOR THEIR PREPARATION, AND USE THEREOF TORAY INDUSTRIES, INC. (JP) 1990-05-02 EP disclosed
US-4775692-A ANTILIPEMIC, ANTICOAGULANT, HYPOTENSIVE, ANTISECRETORY AND ANTIULCER AGENT TORAY INDUSTRIES, INC. (JP) 1988-10-04 US disclosed
EP-0232776-A2 2,5,6,7-tetranor-4,8-inter-m-phenylene PGI2 derivatives TORAY INDUSTRIES, INC. (JP) 1987-08-19 EP disclosed
US-4031082-A Process for preparing 3-acycloxymethyl-2-cephem compounds ELI LILLY AND COMPANY (US) 1977-06-21 US disclosed
US-4029651-A ESTERIFICATION ELI LILLY AND COMPANY (US) 1977-06-14 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 (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-12336981-B2 Compounds and compositions for the inhibition of NAMPT NAMPT, NNMT, NNT NPSR1 1184/4885MTNR1A 103/4885MTNR1B 93/4885
US-11547701-B2 Compounds and compositions for the inhibition of NAMPT NAMPT, NNMT, NQO1 NPSR1 1134/4885MTNR1A 106/4885MTNR1B 93/4885
US-20210252011-A1 TREATMENT OF GLIOBLASTOMA WITH FASN INHIBITORS AIFM2, FABP7, FASN NPSR1 3693/4885MTNR1A 3425/4885MTNR1B 3351/4885
US-20100041709-A1 SUBSTITUTED N-(4-CYANO-1H-PYRAZOL-3-YL)METHYLAMINE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF PRMT3, PRMT5, PRMT1 NPSR1 66/4885MTNR1A 45/4885MTNR1B 56/4885
US-20210244717-A1 NOVEL COMPOUNDS AND COMPOSITIONS FOR THE INHIBITION OF NAMPT NAMPT, NNMT, NQO1 NPSR1 688/4885MTNR1A 54/4885MTNR1B 53/4885
US-20230346753-A1 NOVEL COMPOUNDS AND COMPOSITIONS FOR THE INHIBITION OF NAMPT NAMPT, NNMT, NQO1 NPSR1 688/4885MTNR1A 54/4885MTNR1B 53/4885

“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.