SCHEMBL21743789

SCHEMBL21743789

CN1CC(=O)NC(c2cccc3c2CCNC3)C1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CD44 P16070 2/20 0.40
HTR2C P28335 6/20 0.37
HTR2B P41595 3/20 0.37
HTR2A P28223 2/20 0.37
NMT1 P30419 1/20 0.34
PNMT P11086 2/20 0.33
MAOB P27338 1/20 0.33
P2RX7 Q99572 1/20 0.33
SCN9A Q15858 1/20 0.33
SLC6A2 P23975 1/20 0.33
SLC6A4 P31645 1/20 0.33
SLC6A3 Q01959 1/20 0.33
CD274 Q9NZQ7 2/20 0.32

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
SCHEMBL21743780 0.74 CD44 (0.44) CD44HTR2CHTR2BHTR2APNMT
SCHEMBL21340182 0.68 CD44 (0.56) CD44HTR2CHTR2BHTR2APNMT
Hydrochloric Acid SCHEMBL29588004 0.67 CD44 (0.54) CD44HTR2CHTR2BPNMTMAOB
Hydrochloric Acid SCHEMBL21326076 0.67 CD44 (0.54) CD44HTR2CHTR2BPNMTMAOB
SCHEMBL21743786 0.65 CD44 (0.45) CD44HTR2CHTR2BHTR2APNMT
SCHEMBL21744696 0.65 CD44 (0.45) CD44HTR2CHTR2BHTR2APNMT
SCHEMBL21743782 0.65 CD44 (0.46) CD44HTR2CHTR2BHTR2APNMT
SCHEMBL12942082 0.65 CD44 (0.56) CD44HTR2CHTR2BHTR2APNMT
SCHEMBL27840577 0.64 CD44 (0.44) CD44HTR2CHTR2BHTR2APNMT
SCHEMBL5880562 0.64 KMT2A (0.47) CD44NMT1SCN9A

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 CD44 407/4885HTR2C 3385/4885HTR2B 3054/4885
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CD44 407/4885HTR2C 3385/4885HTR2B 3054/4885

“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.