SCHEMBL5050982

SCHEMBL5050982

NCCCCN[C@H]1CCCc2cccnc21

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 17/20 0.53
HDAC1 Q13547 2/20 0.51
HDAC6 Q9UBN7 2/20 0.51
KDM1A O60341 1/20 0.45
CHRM2 P08172 1/20 0.45
ADRA2A P08913 1/20 0.45
CYP2D6 P10635 1/20 0.45
DRD2 P14416 1/20 0.45
ADRA2C P18825 1/20 0.45
OPRM1 P35372 1/20 0.45
OPRK1 P41145 1/20 0.45
KCNH2 Q12809 1/20 0.45

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
SCHEMBL30096642 1.00 CXCR4 (0.53) CXCR4HDAC1HDAC6KDM1ACHRM2
SCHEMBL4203768 1.00 CXCR4 (0.53) CXCR4HDAC1HDAC6KDM1ACHRM2
SCHEMBL4827397 0.91 HDAC1 (0.54) CXCR4HDAC1HDAC6
Bromide SCHEMBL6047391 0.89 HDAC1 (0.53) CXCR4HDAC1HDAC6
SCHEMBL30096620 0.88 HDAC1 (0.55) CXCR4HDAC1HDAC6ADRA2ACYP2D6
SCHEMBL14275061 0.87 HDAC1 (0.51) CXCR4HDAC1HDAC6ADRA2ACYP2D6
SCHEMBL21784360 0.87 HDAC1 (0.51) CXCR4HDAC1HDAC6ADRA2ACYP2D6
SCHEMBL3996453 0.86 HDAC1 (0.56) CXCR4HDAC1HDAC6ADRA2ACYP2D6
SCHEMBL29067448 0.85 HDAC1 (0.52) CXCR4HDAC1HDAC6CYP2D6DRD2
SCHEMBL30486101 0.85 HDAC1 (0.52) CXCR4HDAC1HDAC6CYP2D6DRD2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11672793-B2 Compositions of CXCR4 inhibitors and methods of preparation and use X4 PHARMACEUTICALS, INC. (US) 2023-06-13 US disclosed
US-11672793-B2 Compositions of CXCR4 inhibitors and methods of preparation and use X4 PHARMACEUTICALS, INC. (US) 2023-06-13 US disclosed
US-20220409589-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY GENZYME CORP (US) 2022-12-29 US disclosed
US-20220008410-A1 COMPOSITIONS OF CXCR4 INHIBITORS AND METHODS OF PREPARATION AND USE X4 PHARMACEUTICALS, INC. 2022-01-13 US disclosed
US-11045461-B2 Compositions of CXCR4 inhibitors and methods of preparation and use X4 PHARMACEUTICALS, INC. (US) 2021-06-29 US disclosed
US-20200253953-A1 COMPOSITIONS OF CXCR4 INHIBITORS AND METHODS OF PREPARATION AND USE X4 PHARMACEUTICALS, INC. 2020-08-13 US disclosed
WO-2020047410-A1 COMPOSITIONS OF CXCR4 INHIBITORS AND METHODS OF PREPARATION AND USE X4 PHARMACEUTICALS, INC. (US) 2020-03-05 WO disclosed
US-10548889-B1 Compositions of CXCR4 inhibitors and methods of preparation and use X4 PHARMACEUTICALS, INC. (US) 2020-02-04 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-20150157630-A1 CHEMOKINE CXCR4 RECEPTOR MODULATORS AND USED RELATED THERETO EMORY UNIVERSITY 2015-06-11 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-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-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 (13 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-20220008410-A1 COMPOSITIONS OF CXCR4 INHIBITORS AND METHODS OF PREPARATION AND USE CXCR4, CXCL12, CXCR1 CXCR4 1/4885HDAC1 743/4885HDAC6 388/4885
US-20080167341-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CXCR4 2/4885HDAC1 1094/4885HDAC6 1371/4885
US-10548889-B1 Compositions of CXCR4 inhibitors and methods of preparation and use CXCR4, CXCL12, CXCR1 CXCR4 1/4885HDAC1 743/4885HDAC6 388/4885
US-20200253953-A1 COMPOSITIONS OF CXCR4 INHIBITORS AND METHODS OF PREPARATION AND USE CXCR4, CXCL12, CXCR1 CXCR4 1/4885HDAC1 743/4885HDAC6 388/4885
US-20030220341-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CXCR4 2/4885HDAC1 1094/4885HDAC6 1371/4885
US-10322111-B2 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CXCR4 2/4885HDAC1 1094/4885HDAC6 1371/4885
US-20060100240-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CXCR4 2/4885HDAC1 1094/4885HDAC6 1371/4885
US-20150038509-A1 Chemokine Receptor Binding Heterocyclic Compounds With Enhanced Efficacy CCR5, CXCR4, CXCR3 CXCR4 2/4885HDAC1 1094/4885HDAC6 1371/4885
US-20120301427-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CXCR4 2/4885HDAC1 1111/4885HDAC6 1365/4885
US-20220409589-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CXCR4 2/4885HDAC1 1094/4885HDAC6 1371/4885
US-11672793-B2 Compositions of CXCR4 inhibitors and methods of preparation and use CXCR4, CXCL12, CXCR1 CXCR4 1/4885HDAC1 743/4885HDAC6 388/4885
US-20150157630-A1 CHEMOKINE CXCR4 RECEPTOR MODULATORS AND USED RELATED THERETO CXCR4, CXCL12, CXCR2 CXCR4 1/4885HDAC1 1143/4885HDAC6 1400/4885
US-11045461-B2 Compositions of CXCR4 inhibitors and methods of preparation and use CXCR4, CXCL12, CXCR1 CXCR4 1/4885HDAC1 743/4885HDAC6 388/4885

“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.