SCHEMBL21744238

SCHEMBL21744238

CN(C[C@H]1Cc2c(cccc2N2CCN(C3CC3)CC2)CN1)[C@H]1CCCc2cccnc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 20/20 1.00
CYP2D6 P10635 9/20 1.00
CYP3A4 P08684 4/20 1.00
CHRM2 P08172 7/20 0.86
CHRM4 P08173 7/20 0.86
CHRM5 P08912 7/20 0.86
CHRM1 P11229 7/20 0.86
CHRM3 P20309 7/20 0.86
KCNH2 Q12809 1/20 0.81
CYP2C9 P11712 1/20 0.80

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
SCHEMBL21744237 1.00 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4
SCHEMBL21744412 1.00 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4
SCHEMBL21744281 0.94 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4
SCHEMBL21744415 0.94 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4
SCHEMBL21744235 0.93 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4
SCHEMBL21744749 0.93 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4
SCHEMBL21744236 0.93 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4
SCHEMBL21744363 0.92 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4
SCHEMBL21744364 0.92 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4
SCHEMBL21744240 0.91 CXCR4 (1.00) CXCR4CYP2D6CYP3A4CHRM2CHRM4

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-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto UNIV EMORY (US) 2023-04-13 US disclosed
US-20200054623-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto EMORY UNIVERSITY 2020-02-20 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 (2 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-20200054623-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CXCR4 1/4885CYP2D6 4404/4885CYP3A4 4527/4885
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CXCR4 1/4885CYP2D6 4404/4885CYP3A4 4527/4885

“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.