SCHEMBL4068923

SCHEMBL4068923

CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(Cc1cccc(CCC(=O)O)c1)Cc1ncc[nH]1)C2

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 4/20 0.48
CYP3A4 P08684 10/20 0.32
USP2 O75604 5/20 0.32
ALDH1A1 P00352 4/20 0.32
TSHR P16473 3/20 0.32
CYP2C9 P11712 3/20 0.32
MEN1 O00255 1/20 0.32
MAPT P10636 1/20 0.32
MAPK1 P28482 1/20 0.32
KMT2A Q03164 1/20 0.32
CYP2D6 P10635 11/20 0.32
CYP1A2 P05177 3/20 0.32
ALOX15 P16050 1/20 0.31
CYP2C19 P33261 1/20 0.31
HIF1A Q16665 1/20 0.31

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
SCHEMBL4519505 0.93 CXCR4 (0.49) CXCR4CYP3A4USP2ALDH1A1TSHR
SCHEMBL4074206 0.93 CXCR4 (0.52) CXCR4CYP3A4USP2ALDH1A1TSHR
SCHEMBL4525103 0.92 CXCR4 (0.46) CXCR4CYP3A4USP2ALDH1A1TSHR
SCHEMBL4074228 0.91 CXCR4 (0.39) CXCR4MEN1MAPTMAPK1KMT2A
SCHEMBL4075716 0.91 CXCR4 (0.39) CXCR4MEN1MAPTMAPK1KMT2A
SCHEMBL4067613 0.90 CXCR4 (0.51) CXCR4CYP3A4USP2ALDH1A1TSHR
SCHEMBL4066966 0.90 CXCR4 (0.54) CXCR4CYP3A4USP2ALDH1A1TSHR
SCHEMBL4070961 0.89 CXCR4 (0.47) CXCR4CYP3A4USP2TSHRCYP2C9
SCHEMBL4071611 0.89 CXCR4 (0.48) CXCR4CYP3A4USP2ALDH1A1TSHR
SCHEMBL4069260 0.89 CXCR4 (0.53) CXCR4CYP3A4USP2ALDH1A1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090325992-A1 COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2009-12-31 US disclosed
EP-2055705-A1 COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF Ono Pharmaceutical CO., LTD. (JP) 2009-05-06 EP 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-20090325992-A1 COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF CXCR4, CXCL12, CXCR1 CXCR4 1/4885CYP3A4 2176/4885USP2 4883/4885

“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.