SCHEMBL5100538

SCHEMBL5100538

c1ccc(-c2cnc(CNC[C@@H]3CCCN3)s2)cc1

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
LOXL2 Q9Y4K0 1/20 0.41
ERCC5 P28715 1/20 0.41
FEN1 P39748 1/20 0.41
LTA4H P09960 3/20 0.40
IRAK4 Q9NWZ3 1/20 0.39
CHEK1 O14757 1/20 0.39
MERTK Q12866 1/20 0.39
IKBKB O14920 2/20 0.38
CHRNB2 P17787 2/20 0.38
CHRNA4 P43681 2/20 0.38
CHRNA1 P02708 1/20 0.38
CHRNG P07510 1/20 0.38
CHRNB1 P11230 1/20 0.38
CHRNB4 P30926 1/20 0.38
CHRNA3 P32297 1/20 0.38
CHRND Q07001 1/20 0.38
POLB P06746 1/20 0.37
USP30 Q70CQ3 1/20 0.36

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
SCHEMBL5097608 0.77 LOXL2 (0.43) LOXL2
SCHEMBL5100533 0.75 HTR2C (0.53) ERCC5FEN1
SCHEMBL1750429 0.75 POLB (0.46) LTA4HIKBKBCHRNB2CHRNA4POLB
SCHEMBL8854588 0.74 POLB (0.56) LTA4HCHRNB2CHRNA4POLB
SCHEMBL1162602 0.74 POLB (0.56) LTA4HCHRNB2CHRNA4POLB
SCHEMBL1162536 0.74 POLB (0.56) LTA4HCHRNB2CHRNA4POLB
SCHEMBL5106987 0.73 DRD2 (0.54) POLB
SCHEMBL5093615 0.73 DRD2 (0.54) POLB
SCHEMBL2937792 0.70 POLB (0.63) LTA4HPOLB
SCHEMBL9469575 0.70 POLB (0.63) LTA4HPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7417062-B2 e.g. N (S)-(1-Cyclohexylmethyl-pyrrolidine-2-ylmethyl)-3,4-dimethoxy-N-naphthalen-2-ylmethyl-benzamide; inhibit the binding of the SDF-1 (CXCL12) chemokine or I-TAC (CXCL11) to the chemokine receptor CCXCKR2; anticarcinogenic agent; breast, lymph nodes, bone marrow, and lungs cancer CHEMOCENTRYX, INC. (US) 2008-08-26 US disclosed
WO-2006038989-A1 SUBSTITUTED ARYLAMIDES CHEMOCENTRYX, INC. (US) 2006-04-13 WO disclosed
US-20060074071-A1 Substituted arylamides CHEMOCENTRYX, INC. (US) 2006-04-06 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 (1 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-20060074071-A1 Substituted arylamides AADAC, BRDT, BRPF3 LOXL2 1187/4885ERCC5 1275/4885FEN1 2339/4885

“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.