SCHEMBL5050904

SCHEMBL5050904

O=C1c2ccccc2C(=O)N1CC1CC1CO

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.49
CA9 Q16790 1/20 0.49
CYP1A2 P05177 1/20 0.46
CYP2C9 P11712 1/20 0.46
CYP2C19 P33261 1/20 0.46
MMP2 P08253 2/20 0.44
MMP3 P08254 2/20 0.44
MMP9 P14780 2/20 0.44
MMP13 P45452 2/20 0.44
MMP1 P03956 1/20 0.44
ALDH1A1 P00352 5/20 0.42
KDM4E B2RXH2 1/20 0.42
MAPT P10636 1/20 0.42
RAB9A P51151 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
KMT2A Q03164 3/20 0.42
GAA P10253 1/20 0.42
HPGD P15428 1/20 0.42
HSD17B10 Q99714 1/20 0.42
KEAP1 Q14145 2/20 0.41

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
SCHEMBL30096658 1.00 CA12 (0.49) CA12CA9CYP1A2CYP2C9CYP2C19
SCHEMBL26425567 1.00 CA12 (0.49) CA12CA9CYP1A2CYP2C9CYP2C19
SCHEMBL5050954 1.00 CA12 (0.49) CA12CA9CYP1A2CYP2C9CYP2C19
SCHEMBL5050905 1.00 CA12 (0.49) CA12CA9CYP1A2CYP2C9CYP2C19
SCHEMBL4743617 0.91 CYP1A2 (0.53) CA12CA9CYP1A2CYP2C9CYP2C19
SCHEMBL27415448 0.79 CYP1A2 (0.49) CA12CA9CYP1A2CYP2C9CYP2C19
SCHEMBL4761152 0.79 CA12 (0.41) CA12CA9CYP1A2CYP2C9CYP2C19
SCHEMBL14435543 0.78 CA12 (0.47) CA12CA9CYP1A2CYP2C9CYP2C19
SCHEMBL3782967 0.77 MMP2 (0.54) CA12CA9CYP1A2CYP2C9CYP2C19
SCHEMBL28872170 0.76 CYP1B1 (0.52) CA12CA9CYP1A2CYP2C9CYP2C19

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 17 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto UNIV EMORY (US) 2023-04-13 US disclosed
US-20220409589-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY GENZYME CORP (US) 2022-12-29 US disclosed
US-20200054623-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto EMORY UNIVERSITY 2020-02-20 US disclosed
US-10322111-B2 Chemokine receptor binding heterocyclic compounds with enhanced efficacy GENZYME CORPORATION (US) 2019-06-18 US disclosed
EP-1465889-B1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY GENZYME CORP (US) 2017-03-22 EP disclosed
US-20160228413-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY ANORMED INC. (CA) 2016-08-11 US disclosed
US-20150038509-A1 Chemokine Receptor Binding Heterocyclic Compounds With Enhanced Efficacy ANORMED, INC. (CA) 2015-02-05 US disclosed
US-8778967-B2 Chemokine receptor binding heterocyclic compounds with enhanced efficacy GENZYME CORPORATION (US) 2014-07-15 US disclosed
US-20120301427-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY GENZYME CORPORATION 2012-11-29 US disclosed
US-20080167341-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY GENZYME CORPORATION 2008-07-10 US disclosed
US-7354934-B2 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED, INC. (CA) 2008-04-08 US disclosed
US-7354932-B2 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED, INC. (CA) 2008-04-08 US disclosed
US-20060100240-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED CORPORATION (CA) 2006-05-11 US disclosed
EP-1628533-A2 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY ANORMED INC. (CA) 2006-03-01 EP disclosed
WO-2004106493-A2 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY ANORMED INC. (CA) 2004-12-09 WO disclosed
US-20040019058-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED CORPORATION (CA) 2004-01-29 US disclosed
US-20030220341-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED, INC. (CA) 2003-11-27 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 (11 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-20200054623-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CA12 3520/4885CA9 3149/4885CYP1A2 4863/4885
US-20080167341-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CA12 3755/4885CA9 4231/4885CYP1A2 4205/4885
US-20030220341-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CA12 3755/4885CA9 4231/4885CYP1A2 4205/4885
US-10322111-B2 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CA12 3755/4885CA9 4231/4885CYP1A2 4205/4885
US-20060100240-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CA12 3755/4885CA9 4231/4885CYP1A2 4205/4885
US-20150038509-A1 Chemokine Receptor Binding Heterocyclic Compounds With Enhanced Efficacy CCR5, CXCR4, CXCR3 CA12 3755/4885CA9 4231/4885CYP1A2 4205/4885
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CA12 3520/4885CA9 3149/4885CYP1A2 4863/4885
US-20120301427-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CA12 3879/4885CA9 4250/4885CYP1A2 4333/4885
US-20220409589-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CA12 3755/4885CA9 4231/4885CYP1A2 4205/4885
US-20160228413-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CA12 3755/4885CA9 4231/4885CYP1A2 4205/4885
US-20040019058-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CA12 3755/4885CA9 4231/4885CYP1A2 4205/4885

“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.