SCHEMBL21850902

SCHEMBL21850902

Cc1cn(-c2ccc(CN3CCNCC3)cn2)nn1

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 11/20 0.43
▸ GPR4 P46093 2/20 0.42
▸ MEN1 O00255 1/20 0.41
▸ CHRM2 P08172 1/20 0.41
▸ CHRM1 P11229 1/20 0.41
▸ ADRA2C P18825 1/20 0.41
▸ CCR2 P41597 1/20 0.41
▸ CXCL12 P48061 1/20 0.41
▸ BLM P54132 1/20 0.41
▸ KMT2A Q03164 1/20 0.41
▸ TDP1 Q9NUW8 1/20 0.41
▸ HRH3 Q9Y5N1 1/20 0.41
▸ SIGMAR1 Q99720 1/20 0.41
▸ KCNJ1 P48048 2/20 0.38

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
SCHEMBL21850937 0.81 CXCR4 (0.40) CXCR4MEN1CHRM2CHRM1ADRA2C
SCHEMBL14307263 0.79 CXCR4 (0.53) CXCR4MEN1CHRM2CHRM1ADRA2C
SCHEMBL24135318 0.76 KCNJ1 (0.43) CXCR4GPR4MEN1CHRM2CHRM1
SCHEMBL21850793 0.76 KCNJ1 (0.45) CXCR4GPR4MEN1CHRM2CHRM1
SCHEMBL16622427 0.75 CXCR4 (0.51) CXCR4MEN1CHRM2CHRM1ADRA2C
SCHEMBL20168136 0.75 EGLN2 (0.46) HRH3KCNJ1
SCHEMBL30751809 0.75 EGLN2 (0.46) HRH3KCNJ1
Hydrochloric Acid SCHEMBL16612149 0.74 CXCR4 (0.53) CXCR4MEN1CHRM2CHRM1ADRA2C
SCHEMBL20037919 0.74 CXCR4 (0.62) CXCR4MEN1CHRM2CHRM1ADRA2C
SCHEMBL21850898 0.72 EGLN1 (0.45) KCNJ1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200109135-A1 SUBSTITUTED NITROGEN CONTAINING COMPOUNDS BRISTOL MYERS SQUIBB CO (US) 2020-04-09 — — 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-20200109135-A1 SUBSTITUTED NITROGEN CONTAINING COMPOUNDS NR0B1, GRK1, GRIN1 CXCR4 666/4885GPR4 688/4885MEN1 1520/4885

“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.

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