SCHEMBL3531779

SCHEMBL3531779

CC(=O)NCCNC1CCCCC1

nearest known ligand 0.49

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 1/20 0.47
EPHX1 P07099 10/20 0.46
KDM4E B2RXH2 2/20 0.46
ALDH1A1 P00352 1/20 0.46
TAAR1 Q96RJ0 1/20 0.44
DPP4 P27487 4/20 0.41
FAP Q12884 4/20 0.41
DPP7 Q9UHL4 4/20 0.41
MAPK1 P28482 1/20 0.41
HIF1A Q16665 1/20 0.41
EPHX2 P34913 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
SCHEMBL22170013 1.00 CXCR4 (0.47) CXCR4EPHX1KDM4EALDH1A1TAAR1
SCHEMBL22174969 1.00 CXCR4 (0.47) CXCR4EPHX1KDM4EALDH1A1TAAR1
SCHEMBL22173356 1.00 CXCR4 (0.47) CXCR4EPHX1KDM4EALDH1A1TAAR1
SCHEMBL9766476 0.90 KDM4E (0.46) CXCR4KDM4EALDH1A1DPP4FAP
SCHEMBL24608350 0.89 CXCR4 (0.61) CXCR4EPHX1KDM4EMAPK1HIF1A
SCHEMBL13135409 0.89 CXCR4 (0.61) CXCR4EPHX1KDM4EMAPK1HIF1A
SCHEMBL13135502 0.82 EPHX2 (0.42) KDM4EALDH1A1DPP4FAPMAPK1
SCHEMBL16330211 0.82 EPHX1 (0.43) CXCR4EPHX1KDM4EALDH1A1EPHX2
SCHEMBL5113679 0.79 EPHX1 (0.45) CXCR4EPHX1KDM4EALDH1A1TAAR1
SCHEMBL13115902 0.79 DPP4 (0.47) CXCR4EPHX1KDM4EALDH1A1TAAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7807704-B2 Bicyclic, nitrogen-containing compounds modulating CXCR4 and/or CCXCKR2 CHEMOCENTRYX, INC. (US) 2010-10-05 US disclosed
US-7687507-B2 Pyrrolo[2,3-d]pyrimidine compounds PFIZER INC. (US) 2010-03-30 US disclosed
US-7671069-B2 Tricyclic, heteroaromatic compounds modulating CXCR4 and/ or CXCR7 CHEMOCENTRYX, INC. (US) 2010-03-02 US disclosed
US-20050171128-A1 Pyrrolo[2,3-d]pyrimidine compounds PFIZER INC 2005-08-04 US disclosed
US-6890929-B2 Immunosuppressants; lupus, multiple sclerosis, skin disorders, antiarthritic agents, antihistamines, antiulcer agents, Crohn's disease PFIZER, INC. (US) 2005-05-10 US disclosed
EP-1087970-B1 PYRROLO 2,3-d]PYRIMIDINE COMPOUNDS PFIZER PROD INC (US) 2004-04-28 EP disclosed
US-20030212273-A1 Pyrrolo [2,3-D] pyrimidine compounds PFIZER INC. 2003-11-13 US disclosed
US-6610847-B2 Tyrosine kinase inhibitors; immunosuppressants PFIZER INC. 2003-08-26 US disclosed
US-20020019526-A1 Pyrrolo[2,3-d]pyrimidine compounds PFIZER INC. 2002-02-14 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 (3 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-20020019526-A1 Pyrrolo[2,3-d]pyrimidine compounds JAK1, JAK3, JAK2 CXCR4 1769/4885EPHX1 2706/4885KDM4E 1999/4885
US-20050171128-A1 Pyrrolo[2,3-d]pyrimidine compounds JAK3, JAK1, JAK2 CXCR4 1676/4885EPHX1 2717/4885KDM4E 1567/4885
US-20030212273-A1 Pyrrolo [2,3-D] pyrimidine compounds JAK1, JAK3, JAK2 CXCR4 1769/4885EPHX1 2706/4885KDM4E 1999/4885

“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.