SCHEMBL5100401

SCHEMBL5100401

O=C(NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1)c1nc(-c2ccccc2)c(C(F)(F)F)s1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 1/20 0.39
EP300 Q09472 1/20 0.36
PLK4 O00444 1/20 0.36
PDPK1 O15530 1/20 0.36
DAPK3 O43293 1/20 0.36
PRKD3 O94806 1/20 0.36
MAP4K4 O95819 1/20 0.36
CHEK2 O96017 1/20 0.36
CDK1 P06493 1/20 0.36
RET P07949 1/20 0.36
PIM1 P11309 1/20 0.36
FGFR1 P11362 1/20 0.36
FLT1 P17948 1/20 0.36
MARK3 P27448 1/20 0.36
MAPK1 P28482 1/20 0.36
AXL P30530 1/20 0.36
FLT4 P35916 1/20 0.36
KDR P35968 1/20 0.36
FLT3 P36888 1/20 0.36
MAPK9 P45984 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
SCHEMBL5106500 0.80 USP30 (0.52) CNR1HPGDNPC1LMNARAB9A
SCHEMBL5107052 0.80 USP30 (0.52) CNR1HPGDNPC1LMNARAB9A
SCHEMBL5100632 0.71 HTT (0.55) HPGDNPC1RAB9AKMT2ASMN1; SMN2
SCHEMBL5100215 0.67 NPC1 (0.37) HDAC4HDAC6HPGDNPC1RAB9A
SCHEMBL12976091 0.66 ALDH1A1 (0.52) LMNAKMT2ASMN1; SMN2ALDH1A1
SCHEMBL923968 0.65 HIF1A (0.50)
SCHEMBL5106390 0.65 HDAC3 (0.38) HDAC4HDAC6NPC1LMNARAB9A
SCHEMBL5093640 0.65 DRD2 (0.32)
SCHEMBL5107055 0.64 RAB9A (0.40) MAPK1TAAR1HDAC4HDAC6NPC1
SCHEMBL5106503 0.64 RAB9A (0.40) MAPK1TAAR1HDAC4HDAC6NPC1

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 claimed
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
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 CNR1 2777/4885EP300 10/4885PLK4 1835/4885

“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.