SCHEMBL5018939

SCHEMBL5018939

CC(C)Cc1cccc(OC(C)C)c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 2/20 0.53
DHFR P00374 1/20 0.48
P2RX3 P56373 1/20 0.46
RXRA P19793 1/20 0.42
RXRB P28702 1/20 0.42
ACHE P22303 2/20 0.42
ACACB O00763 1/20 0.42
FFAR4 Q5NUL3 1/20 0.41
KDM4E B2RXH2 2/20 0.41
NSD2 O96028 1/20 0.41
ALDH1A1 P00352 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
POLB P06746 1/20 0.41
GAA P10253 1/20 0.41
HTT P42858 1/20 0.41
CETP P11597 2/20 0.40
HSD17B10 Q99714 1/20 0.40
HCRTR1 O43613 1/20 0.40

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
SCHEMBL19759404 0.87 TAAR1 (0.71) TAAR1DHFR
SCHEMBL8179937 0.85 MEP1B (0.51) TAAR1ACACBHCRTR1HCRTR2
SCHEMBL21183183 0.85 TAAR1 (0.50) TAAR1DHFRACHECETP
SCHEMBL9935171 0.85 TAAR1 (0.50) TAAR1DHFRP2RX3RXRARXRB
SCHEMBL1416802 0.85 TAAR1 (0.50) TAAR1DHFRP2RX3RXRARXRB
SCHEMBL24497436 0.85 TAAR1 (0.59) TAAR1DHFR
SCHEMBL9538055 0.84 TAAR1 (0.56) TAAR1KDM4EALDH1A1SMN1; SMN2HTT
SCHEMBL19679860 0.84 TAAR1 (0.49) TAAR1ACACBGAAHSD17B10
SCHEMBL27455133 0.84 TAAR1 (0.49) TAAR1DHFRP2RX3RXRARXRB
SCHEMBL449889 0.82 TAAR1 (0.76) TAAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2023154291-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2023-08-17 WO disclosed
US-20180194739-A1 METHODS TO TREAT LYMPHOPLASMACYTIC LYMPHOMA DANA-FARBER CANCER INSTITUTE, INC. 2018-07-12 US disclosed
US-9856223-B2 Methods to treat lymphoplasmacytic lymphoma DANA-FARBER CANCER INSTITUTE, INC. (US) 2018-01-02 US disclosed
US-9808447-B2 Inhibitors of Rho associated protein kinases (ROCK) and methods of use H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. (US) 2017-11-07 US disclosed
US-20170049760-A1 INHIBITORS OF RHO ASSOCIATED PROTEIN KINASES (ROCK) AND METHODS OF USE H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. 2017-02-23 US disclosed
US-9518000-B2 Bicyclo [2.2.1] acid GPR120 modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2016-12-13 US disclosed
US-20160318878-A1 METHODS TO TREAT LYMPHOPLASMACYTIC LYMPHOMA DANA-FARBER CANCER INSTITUTE, INC. (US) 2016-11-03 US disclosed
US-20160264566-A1 ANTI-ALPHAVBETA1 INTEGRIN INHIBITORS AND METHODS OF USE NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-09-15 US disclosed
US-9409868-B2 Inhibitors of rho associated protein kinases (ROCK) and methods of use H. Lee Moffin Cancer Center and Research Institute, Inc. (US) 2016-08-09 US disclosed
US-20160016880-A1 BICYCLO [2.2.1] ACID GPR120 MODULATORS BRISTOL-MYERS SQUIBB COMPANY 2016-01-21 US disclosed
US-20140336440-A1 INHIBITORS OF RHO ASSOCIATED PROTEIN KINASES (ROCK) AND METHODS OF USE H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. 2014-11-13 US disclosed
US-20130059839-A1 PYRIDYLTHIAZOLE-BASED UREAS AS INHIBITORS OF RHO ASSOCIATED PROTEIN KINASE (ROCK) AND METHODS OF USE H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. (US) 2013-03-07 US disclosed
US-20130059839-A1 PYRIDYLTHIAZOLE-BASED UREAS AS INHIBITORS OF RHO ASSOCIATED PROTEIN KINASE (ROCK) AND METHODS OF USE H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. (US) 2013-03-07 US disclosed
US-8178490-B2 Polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2012-05-15 US disclosed
WO-2011130740-A2 PYRIDYLTHIAZOLE-BASED UREAS AS INHIBITORS OF RHO ASSOCIATED PROTEIN KINASE (ROCK) AND METHODS OF USE H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. (US) 2011-10-20 WO disclosed
US-7902373-B2 asthma; for treating prostaglandin D2 mediated diseases; e.g. 6-(3-fluorophenyl)-N-[1-(1-methyl-1H-tetrazol-5-yl)piperidin-4-yl]nicotinamide PFIZER INC (US) 2011-03-08 US disclosed
US-7902373-B2 asthma; for treating prostaglandin D2 mediated diseases; e.g. 6-(3-fluorophenyl)-N-[1-(1-methyl-1H-tetrazol-5-yl)piperidin-4-yl]nicotinamide PFIZER INC (US) 2011-03-08 US disclosed
US-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-06-17 US disclosed
US-20080146569-A1 Nicotinamide Derivatives PFIZER INC. 2008-06-19 US disclosed
US-20080146569-A1 Nicotinamide Derivatives PFIZER INC. 2008-06-19 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 (9 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-20140336440-A1 INHIBITORS OF RHO ASSOCIATED PROTEIN KINASES (ROCK) AND METHODS OF USE ROCK1, ROCK2, CIT TAAR1 4535/4885DHFR 1952/4885P2RX3 4406/4885
US-20130059839-A1 PYRIDYLTHIAZOLE-BASED UREAS AS INHIBITORS OF RHO ASSOCIATED PROTEIN KINASE (ROCK) AND METHODS OF USE ROCK1, ROCK2, CIT TAAR1 3648/4885DHFR 1432/4885P2RX3 4139/4885
US-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 TAAR1 4770/4885DHFR 1523/4885P2RX3 2547/4885
US-20180194739-A1 METHODS TO TREAT LYMPHOPLASMACYTIC LYMPHOMA IRAK1, IRAK4, IRAK2 TAAR1 2498/4885DHFR 3717/4885P2RX3 3072/4885
US-20160016880-A1 BICYCLO [2.2.1] ACID GPR120 MODULATORS GPR180, GPR88, GPBAR1 TAAR1 259/4885DHFR 3974/4885P2RX3 206/4885
US-20160264566-A1 ANTI-ALPHAVBETA1 INTEGRIN INHIBITORS AND METHODS OF USE ITGB1, ITGA1, ITGAV TAAR1 4641/4885DHFR 4762/4885P2RX3 2080/4885
US-20080146569-A1 Nicotinamide Derivatives NNT, NAMPT, NADK TAAR1 2374/4885DHFR 256/4885P2RX3 913/4885
US-20170049760-A1 INHIBITORS OF RHO ASSOCIATED PROTEIN KINASES (ROCK) AND METHODS OF USE ROCK1, ROCK2, CIT TAAR1 4535/4885DHFR 1952/4885P2RX3 4406/4885
US-20160318878-A1 METHODS TO TREAT LYMPHOPLASMACYTIC LYMPHOMA IRAK1, IRAK4, IRAK2 TAAR1 2212/4885DHFR 3762/4885P2RX3 2449/4885

“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.