SCHEMBL4064572

SCHEMBL4064572

CC(C)(O)CC[C@H](C[C@H](O)[C@@H](N)Cc1csc2ccccc12)C(N)=O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCR1 P32246 5/20 0.42
CHRM2 P08172 1/20 0.38
CCR5 P51681 1/20 0.38
MMP2 P08253 1/20 0.38
MMP9 P14780 1/20 0.38
MMP8 P22894 1/20 0.38
CTSL P07711 1/20 0.38
CTSS P25774 1/20 0.38
CTSK P43235 1/20 0.38
DPP4 P27487 2/20 0.37
DPP8 Q6V1X1 2/20 0.37
DPP9 Q86TI2 2/20 0.37
CYP2A6 P11509 2/20 0.36
F10 P00742 2/20 0.36
OPRD1 P41143 1/20 0.35
JUN P05412 1/20 0.35
MAPK8 P45983 1/20 0.35
MAPK9 P45984 1/20 0.35
TACR1 P25103 1/20 0.35
SMN1; SMN2 Q16637 2/20 0.34

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
SCHEMBL2675801 0.82 CCR1 (0.47) CCR1CHRM2CCR5
SCHEMBL2676711 0.80 CCR1 (0.47) CCR1CHRM2CCR5CTSK
SCHEMBL2676322 0.80 CCR1 (0.60) CCR1CHRM2CCR5CTSSCTSK
SCHEMBL2675073 0.79 CCR1 (0.57) CCR1CHRM2CCR5
SCHEMBL4066969 0.78 CCR1 (0.43) CCR1CHRM2CCR5
SCHEMBL4064567 0.74 CYP2A6 (0.35) MMP2MMP9MMP8CTSLCTSS
SCHEMBL4067311 0.74 CCR1 (0.48) CCR1CHRM2CCR5MMP9TACR1
SCHEMBL2676428 0.72 CCR1 (0.60) CCR1CHRM2CCR5DPP4DPP8
SCHEMBL3825745 0.72 CCR1 (0.60) CCR1CHRM2CCR5DPP4DPP8
SCHEMBL2676715 0.72 CCR1 (0.47) CCR1CHRM2CCR5CTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0966443-B1 HETEROARYL-HEXANOIC ACID AMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS SELECTIVE INHIBITORS OF MIP-1-ALPHA BINDING TO ITS CCR1 RECEPTOR PFIZER (US) 2009-01-28 EP disclosed
US-6403587-B1 AUTOIMMUNE DISEASES, ACUTE AND CHRONIC INFLAMMATORY CONDITIONS, ALLERGIC CONDITIONS, INFECTION ASSOCIATED WITH INFLAMMATION, VIRAL, TRANSPLANTATION TISSUE REJECTION, ATHEROSCLEROSIS, RESTENOSIS, HIV INFECTIVITY, AND PFIZER INC. 2002-06-11 US disclosed
EP-0966443-A1 HETEROARYL-HEXANOIC ACID AMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS SELECTIVE INHIBITORS OF MIP-1-ALPHA BINDING TO ITS CCR1 RECEPTOR PFIZER INC. (US) 1999-12-29 EP disclosed
WO-1998038167-A1 HETEROARYL-HEXANOIC ACID AMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS SELECTIVE INHIBITORS OF MIP-1-ALPHA BINDING TO ITS CCR1 RECEPTOR PFIZER INC. (US) 1998-09-03 WO disclosed