SCHEMBL5097526

SCHEMBL5097526

CC(C)(C)OC(=O)N1[C@H](CNCc2cc3ccccc3s2)C[C@@H]2CCCC[C@@H]21

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MMP13 P45452 2/20 0.43
ACKR3 P25106 1/20 0.41
ADRB2 P07550 1/20 0.38
CYP2A6 P11509 1/20 0.38
CXCR6 O00574 1/20 0.37
METTL3 Q86U44 1/20 0.36
CHRM3 P20309 1/20 0.36
HCRTR1 O43613 1/20 0.35
HCRTR2 O43614 1/20 0.35
CHRNA7 P36544 1/20 0.35
SLC6A4 P31645 2/20 0.35
SLC6A3 Q01959 2/20 0.35
HDAC1 Q13547 1/20 0.35
OPRM1 P35372 1/20 0.35
S1PR4 O95977 2/20 0.35
S1PR5 Q9H228 2/20 0.35
KDM4E B2RXH2 1/20 0.34
PKM P14618 1/20 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
SCHEMBL5093733 0.83 METTL3 (0.47) MMP13ACKR3ADRB2CYP2A6METTL3
SCHEMBL5093720 0.83 METTL3 (0.47) MMP13ACKR3ADRB2CYP2A6METTL3
SCHEMBL5100293 0.82 MMP13 (0.44) MMP13METTL3CHRM3HCRTR1HCRTR2
SCHEMBL14098546 0.80 TACR1 (0.38) MMP13ACKR3METTL3HCRTR1HCRTR2
SCHEMBL924409 0.79 KMT2A (0.45) KDM4EPKM
SCHEMBL14098560 0.79 NPY1R (0.41) CXCR6METTL3
Trifluoroacetic Acid SCHEMBL5093630 0.78 MMP13 (0.42) MMP13CHRM3KDM4EPKM
SCHEMBL14098576 0.76 ACKR3 (0.38) MMP13ACKR3METTL3KDM4EPKM
SCHEMBL14098557 0.76 METTL3 (0.36) ACKR3METTL3HCRTR1HCRTR2OPRM1
SCHEMBL14138711 0.76 USP30 (0.42) ACKR3

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
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 MMP13 2356/4885ACKR3 4347/4885ADRB2 3790/4885

“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.